6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid

C100H155N17O25 — CID 167709775

IUPAC6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid
SMILES[H]/N=C(\N)NCCCC(NC(=O)C(CCC(N)=O)CC(=O)C(CC(C)C)NC(=O)C(CC(=O)[C@@H]1CCCCNC(=O)CC(NC(=O)C(CCC(=O)O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(C)=O)C(=O)CC([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N1)CC1=CN=CC1)C(=O)CC(C(=O)NC(C(=O)CC(CC(C)C)C(=O)NC)[C@@H](C)CC)C(C)C
InChIInChI=1S/C100H155N17O25/c1-15-58(11)70-49-82(124)75(114-94(137)64(27-31-89(131)132)43-83(125)77-23-20-36-117(77)99(142)76(41-61-24-28-68(119)29-25-61)110-88(130)53-109-87(129)52-108-60(13)118)50-86(128)106-33-18-17-21-71(112-96(139)67(47-90(133)134)45-80(122)74(39-56(7)8)115-98(70)141)78(120)44-66(40-62-32-35-105-51-62)95(138)113-73(38-55(5)6)79(121)42-63(26-30-85(101)127)93(136)111-72(22-19-34-107-100(102)103)81(123)48-69(57(9)10)97(140)116-91(59(12)16-2)84(126)46-65(37-54(3)4)92(135)104-14/h24-25,28-29,35,51,54-59,63-67,69-77,91,119H,15-23,26-27,30-34,36-50,52-53H2,1-14H3,(H2,101,127)(H,104,135)(H,106,128)(H,108,118)(H,109,129)(H,110,130)(H,111,136)(H,112,139)(H,113,138)(H,114,137)(H,115,141)(H,116,140)(H,131,132)(H,133,134)(H4,102,103,107)/t58-,59-,63?,64?,65?,66?,67-,69?,70?,71-,72?,73?,74-,75?,76-,77-,91?/m0/s1
InChIKeyBZDQYLZHAVGJFO-LYRQGYCLSA-N
MW1995.43 g/mol
LogP3.54
Rot. Bonds57

About 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid

6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid (PubChem CID 167709775) has the molecular formula C100H155N17O25 and a molecular weight of 1995.43 g/mol. Its IUPAC name is 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid
PubChem CID167709775
Molecular FormulaC100H155N17O25
Molecular Weight1995.43 g/mol
Exact Mass1994.14
IUPAC Name6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid
SMILES[H]/N=C(\N)NCCCC(NC(=O)C(CCC(N)=O)CC(=O)C(CC(C)C)NC(=O)C(CC(=O)[C@@H]1CCCCNC(=O)CC(NC(=O)C(CCC(=O)O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(C)=O)C(=O)CC([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N1)CC1=CN=CC1)C(=O)CC(C(=O)NC(C(=O)CC(CC(C)C)C(=O)NC)[C@@H](C)CC)C(C)C
InChIInChI=1S/C100H155N17O25/c1-15-58(11)70-49-82(124)75(114-94(137)64(27-31-89(131)132)43-83(125)77-23-20-36-117(77)99(142)76(41-61-24-28-68(119)29-25-61)110-88(130)53-109-87(129)52-108-60(13)118)50-86(128)106-33-18-17-21-71(112-96(139)67(47-90(133)134)45-80(122)74(39-56(7)8)115-98(70)141)78(120)44-66(40-62-32-35-105-51-62)95(138)113-73(38-55(5)6)79(121)42-63(26-30-85(101)127)93(136)111-72(22-19-34-107-100(102)103)81(123)48-69(57(9)10)97(140)116-91(59(12)16-2)84(126)46-65(37-54(3)4)92(135)104-14/h24-25,28-29,35,51,54-59,63-67,69-77,91,119H,15-23,26-27,30-34,36-50,52-53H2,1-14H3,(H2,101,127)(H,104,135)(H,106,128)(H,108,118)(H,109,129)(H,110,130)(H,111,136)(H,112,139)(H,113,138)(H,114,137)(H,115,141)(H,116,140)(H,131,132)(H,133,134)(H4,102,103,107)/t58-,59-,63?,64?,65?,66?,67-,69?,70?,71-,72?,73?,74-,75?,76-,77-,91?/m0/s1
InChIKeyBZDQYLZHAVGJFO-LYRQGYCLSA-N
XLogP3.54
TPSA672.08 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds57
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.43
LogP ≤ 53.54
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4R)-6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S,16S)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[(4S,7S)-1-carbamimidamido-7-[[(3S,7R)-7-(ethylcarbamoyl)-3,9-dimethyl-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid
CID 167548276
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-11-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-amino-2-oxoethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 59708144
(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 71598483
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 91971805
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2S,3R)-2-acetamido-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoic acid
CID 87059261
acetic acid;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid;azane
CID 173057044
(2S)-5-amino-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 86278586
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 87626139
5-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 139600531
acetic acid;5-amino-2-[[2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 171341124
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,5S,8S,11S,19S)-11-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-amino-2-oxoethyl)-2-[(4-hydroxyphenyl)methyl]-5-(2-methylpropyl)-3,6,9,13,20-pentaoxo-1,4,7,10,14-pentazacycloicos-19-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 59708146
(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide;(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-5-[[(5S)-5-amino-6-[[(3R)-5-[(2S)-1-[(4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-19-hydroxy-6,9,12,15,18-pentaoxo-10-(4-oxopentyl)-1,2-dithia-5,11,17-triazacycloicosane-4-carbonyl]pyrrolidin-2-yl]-3-[(2-amino-2-oxoethyl)carbamoyl]-5-oxopentyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-2-[[(2R)-3-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanediamide
CID 160824293

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid?
The IUPAC name of 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid (CID 167709775) is 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid?
The canonical SMILES for 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid is [H]/N=C(\N)NCCCC(NC(=O)C(CCC(N)=O)CC(=O)C(CC(C)C)NC(=O)C(CC(=O)[C@@H]1CCCCNC(=O)CC(NC(=O)C(CCC(=O)O)CC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)CNC(C)=O)C(=O)CC([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(=O)O)C(=O)N1)CC1=CN=CC1)C(=O)CC(C(=O)NC(C(=O)CC(CC(C)C)C(=O)NC)[C@@H](C)CC)C(C)C.
What is the InChIKey of 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid?
The InChIKey is BZDQYLZHAVGJFO-LYRQGYCLSA-N. The full InChI is InChI=1S/C100H155N17O25/c1-15-58(11)70-49-82(124)75(114-94(137)64(27-31-89(131)132)43-83(125)77-23-20-36-117(77)99(142)76(41-61-24-28-68(119)29-25-61)110-88(130)53-109-87(129)52-108-60(13)118)50-86(128)106-33-18-17-21-71(112-96(139)67(47-90(133)134)45-80(122)74(39-56(7)8)115-98(70)141)78(120)44-66(40-62-32-35-105-51-62)95(138)113-73(38-55(5)6)79(121)42-63(26-30-85(101)127)93(136)111-72(22-19-34-107-100(102)103)81(123)48-69(57(9)10)97(140)116-91(59(12)16-2)84(126)46-65(37-54(3)4)92(135)104-14/h24-25,28-29,35,51,54-59,63-67,69-77,91,119H,15-23,26-27,30-34,36-50,52-53H2,1-14H3,(H2,101,127)(H,104,135)(H,106,128)(H,108,118)(H,109,129)(H,110,130)(H,111,136)(H,112,139)(H,113,138)(H,114,137)(H,115,141)(H,116,140)(H,131,132)(H,133,134)(H4,102,103,107)/t58-,59-,63?,64?,65?,66?,67-,69?,70?,71-,72?,73?,74-,75?,76-,77-,91?/m0/s1.
What are the key properties of 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid?
6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid has a molecular weight of 1995.43 g/mol, XLogP of 3.54, 57 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-4-[[(2S,5S,8S)-8-[4-[[10-amino-7-[[1-carbamimidamido-7-[[(3S)-3,9-dimethyl-7-(methylcarbamoyl)-5-oxodecan-4-yl]carbamoyl]-8-methyl-5-oxononan-4-yl]carbamoyl]-2-methyl-5,10-dioxodecan-4-yl]amino]-4-oxo-3-(3H-pyrrol-4-ylmethyl)butanoyl]-19-[(2S)-butan-2-yl]-5-(carboxymethyl)-2-(2-methylpropyl)-3,6,14,17,20-pentaoxo-1,7,13-triazacycloicos-16-yl]carbamoyl]-6-oxohexanoic acid is sourced from PubChem (CID 167709775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).