(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C70H108N18O24 — CID 71663673

IUPAC(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C70H108N18O24/c1-6-37(2)55-66(110)83-48(36-91)62(106)81-45(31-51(73)94)63(107)86-69(4,67(111)84-43(29-39-19-12-11-13-20-39)60(104)77-40(21-14-17-27-71)58(102)78-41(23-24-53(96)97)59(103)79-42(56(74)100)32-54(98)99)25-15-9-7-8-10-16-26-70(5,68(112)85-55)87-64(108)44(30-50(72)93)80-61(105)47(35-90)76-52(95)33-75-57(101)46(34-89)82-65(109)49-22-18-28-88(49)38(3)92/h7-8,11-13,19-20,37,40-49,55,89-91H,6,9-10,14-18,21-36,71H2,1-5H3,(H2,72,93)(H2,73,94)(H2,74,100)(H,75,101)(H,76,95)(H,77,104)(H,78,102)(H,79,103)(H,80,105)(H,81,106)(H,82,109)(H,83,110)(H,84,111)(H,85,112)(H,86,107)(H,87,108)(H,96,97)(H,98,99)/b8-7+/t37-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-,69-,70-/m0/s1
InChIKeyQFWUCPQHOCQTDV-IBXLHFCXSA-N
MW1585.74 g/mol
LogP-8.41
Rot. Bonds39

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 71663673) has the molecular formula C70H108N18O24 and a molecular weight of 1585.74 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID71663673
Molecular FormulaC70H108N18O24
Molecular Weight1585.74 g/mol
Exact Mass1584.78
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O
InChIInChI=1S/C70H108N18O24/c1-6-37(2)55-66(110)83-48(36-91)62(106)81-45(31-51(73)94)63(107)86-69(4,67(111)84-43(29-39-19-12-11-13-20-39)60(104)77-40(21-14-17-27-71)58(102)78-41(23-24-53(96)97)59(103)79-42(56(74)100)32-54(98)99)25-15-9-7-8-10-16-26-70(5,68(112)85-55)87-64(108)44(30-50(72)93)80-61(105)47(35-90)76-52(95)33-75-57(101)46(34-89)82-65(109)49-22-18-28-88(49)38(3)92/h7-8,11-13,19-20,37,40-49,55,89-91H,6,9-10,14-18,21-36,71H2,1-5H3,(H2,72,93)(H2,73,94)(H2,74,100)(H,75,101)(H,76,95)(H,77,104)(H,78,102)(H,79,103)(H,80,105)(H,81,106)(H,82,109)(H,83,110)(H,84,111)(H,85,112)(H,86,107)(H,87,108)(H,96,97)(H,98,99)/b8-7+/t37-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-,69-,70-/m0/s1
InChIKeyQFWUCPQHOCQTDV-IBXLHFCXSA-N
XLogP-8.41
TPSA689.19 Ų
H-Bond Donors22
H-Bond Acceptors23
Rotatable Bonds39
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.74
LogP ≤ 5-8.41
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-2-(2-amino-2-oxoethyl)-8-benzyl-11,20-dimethyl-5-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 73353500
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,20S)-20-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-8-(2-amino-2-oxoethyl)-5-[(1R)-1-hydroxyethyl]-11,20-dimethyl-2-(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[2-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 146018958
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-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,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15Z,20S)-20-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-(2-amino-2-oxoethyl)-8-[(2S)-butan-2-yl]-11,20-dimethyl-3,6,9,21-tetraoxo-2-propan-2-yl-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-6-aminohexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-amino-5-oxopentanoyl]amino]-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 166630708
(2S)-6-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,16Z,22S)-22-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-8-(4-aminobutyl)-2,11,22-trimethyl-3,6,9,23-tetraoxo-5-propan-2-yl-1,4,7,10-tetrazacyclotricos-16-ene-11-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]hexanoic acid
CID 91898620
(3S)-4-[[(2S)-1-[[(3S)-1-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(6S,9S,12S,16Z,21S)-9-(4-aminobutyl)-21-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]carbamoyl]-3,12,21-trimethyl-2,5,8,11-tetraoxo-6-propan-2-yl-1,4,7,10-tetrazacyclohenicos-16-en-12-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxo-3-(2-oxopropylamino)butanoic acid
CID 122519703
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21R,28Z,33S)-33-[[(2S)-5-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-18-(2-amino-2-oxoethyl)-9-(3-carbamimidamidopropyl)-12-(1H-indol-3-ylmethyl)-21,33-dimethyl-3,6,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotritriacont-28-en-21-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]pentanediamide
CID 171352865
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 155550991
2-[(3S,6S,12S,16E,21S)-12-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]ethoxy]ethoxy]acetyl]amino]-6-carbamimidamidohexanoyl]amino]-6-carbamimidamidohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-6-carbamimidamidohexanoyl]amino]-21-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-6-carbamimidamido-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-9-[(2S)-butan-2-yl]-12,21-dimethyl-6-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohenicos-16-en-3-yl]acetic acid
CID 172894448
(4S)-5-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 175936515
(4S)-4-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 134142426
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoic acid
CID 44571046
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-[[2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 155513075

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 71663673) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@@H]1NC(=O)[C@@](C)(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O.
What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QFWUCPQHOCQTDV-IBXLHFCXSA-N. The full InChI is InChI=1S/C70H108N18O24/c1-6-37(2)55-66(110)83-48(36-91)62(106)81-45(31-51(73)94)63(107)86-69(4,67(111)84-43(29-39-19-12-11-13-20-39)60(104)77-40(21-14-17-27-71)58(102)78-41(23-24-53(96)97)59(103)79-42(56(74)100)32-54(98)99)25-15-9-7-8-10-16-26-70(5,68(112)85-55)87-64(108)44(30-50(72)93)80-61(105)47(35-90)76-52(95)33-75-57(101)46(34-89)82-65(109)49-22-18-28-88(49)38(3)92/h7-8,11-13,19-20,37,40-49,55,89-91H,6,9-10,14-18,21-36,71H2,1-5H3,(H2,72,93)(H2,73,94)(H2,74,100)(H,75,101)(H,76,95)(H,77,104)(H,78,102)(H,79,103)(H,80,105)(H,81,106)(H,82,109)(H,83,110)(H,84,111)(H,85,112)(H,86,107)(H,87,108)(H,96,97)(H,98,99)/b8-7+/t37-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,55-,69-,70-/m0/s1.
What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1585.74 g/mol, XLogP of -8.41, 39 rotatable bonds, 22 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S,5S,8S,11S,15E,20S)-20-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-8-(2-amino-2-oxoethyl)-2-[(2S)-butan-2-yl]-5-(hydroxymethyl)-11,20-dimethyl-3,6,9,21-tetraoxo-1,4,7,10-tetrazacyclohenicos-15-ene-11-carbonyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-amino-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71663673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).