(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 — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (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

(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 (PubChem CID 167548276) has the molecular formula C100H156N18O25 and a molecular weight of 2010.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name	(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
PubChem CID	167548276
Molecular Formula	C100H156N18O25
Molecular Weight	2010.45 g/mol
Exact Mass	2009.15
IUPAC Name	(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
SMILES	[H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@@H]1CCCCNC(=O)C[C@H](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)Cc1cnc[nH]1)C(=O)C[C@H](C(=O)NC(C(=O)CC(CC(C)C)C(=O)NCC)[C@@H](C)CC)C(C)C
InChI	InChI=1S/C100H156N18O25/c1-15-58(12)70-48-82(125)75(115-94(138)63(28-32-89(132)133)42-83(126)77-24-21-35-118(77)99(143)76(39-61-25-29-68(120)30-26-61)111-88(131)52-109-87(130)51-108-60(14)119)49-86(129)106-33-19-18-22-71(113-96(140)66(46-90(134)135)44-80(123)74(38-56(8)9)116-98(70)142)78(121)43-65(40-67-50-104-53-110-67)95(139)114-73(37-55(6)7)79(122)41-62(27-31-85(101)128)93(137)112-72(23-20-34-107-100(102)103)81(124)47-69(57(10)11)97(141)117-91(59(13)16-2)84(127)45-64(36-54(4)5)92(136)105-17-3/h25-26,29-30,50,53-59,62-66,69-77,91,120H,15-24,27-28,31-49,51-52H2,1-14H3,(H2,101,128)(H,104,110)(H,105,136)(H,106,129)(H,108,119)(H,109,130)(H,111,131)(H,112,137)(H,113,140)(H,114,139)(H,115,138)(H,116,142)(H,117,141)(H,132,133)(H,134,135)(H4,102,103,107)/t58-,59-,62+,63?,64?,65+,66-,69-,70?,71-,72-,73-,74-,75-,76-,77-,91?/m0/s1
InChIKey	ZFKFURDKCAJAFR-QVJCKUAQSA-N
XLogP	3.15
TPSA	688.40 Å²
H-Bond Donors	19
H-Bond Acceptors	25
Rotatable Bonds	58
Heavy Atoms	143
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.45
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

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 (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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@@H]1CCCCNC(=O)C[C@H](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)Cc1cnc[nH]1)C(=O)C[C@H](C(=O)NC(C(=O)CC(CC(C)C)C(=O)NCC)[C@@H](C)CC)C(C)C.

What is the InChIKey of (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?

The InChIKey is ZFKFURDKCAJAFR-QVJCKUAQSA-N. The full InChI is InChI=1S/C100H156N18O25/c1-15-58(12)70-48-82(125)75(115-94(138)63(28-32-89(132)133)42-83(126)77-24-21-35-118(77)99(143)76(39-61-25-29-68(120)30-26-61)111-88(131)52-109-87(130)51-108-60(14)119)49-86(129)106-33-19-18-22-71(113-96(140)66(46-90(134)135)44-80(123)74(38-56(8)9)116-98(70)142)78(121)43-65(40-67-50-104-53-110-67)95(139)114-73(37-55(6)7)79(122)41-62(27-31-85(101)128)93(137)112-72(23-20-34-107-100(102)103)81(124)47-69(57(10)11)97(141)117-91(59(13)16-2)84(127)45-64(36-54(4)5)92(136)105-17-3/h25-26,29-30,50,53-59,62-66,69-77,91,120H,15-24,27-28,31-49,51-52H2,1-14H3,(H2,101,128)(H,104,110)(H,105,136)(H,106,129)(H,108,119)(H,109,130)(H,111,131)(H,112,137)(H,113,140)(H,114,139)(H,115,138)(H,116,142)(H,117,141)(H,132,133)(H,134,135)(H4,102,103,107)/t58-,59-,62+,63?,64?,65+,66-,69-,70?,71-,72-,73-,74-,75-,76-,77-,91?/m0/s1.

What are the key properties of (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?

Where does this data come from?

All data for (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 is sourced from PubChem (CID 167548276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).