acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid

C57H101N15O14S2 — CID 155977620

IUPACacetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid
SMILESCC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)CSSCC(C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C55H97N15O12S2.C2H4O2/c1-33(2)29-41-51(77)63-37(20-8-13-25-57)47(73)62-39(22-10-15-27-59)50(76)69-44(55(81)82)32-84-83-31-43(53(79)64-38(21-9-14-26-58)48(74)67-42(52(78)66-41)30-35-17-5-4-6-18-35)68-49(75)40(23-11-16-28-60)65-54(80)45(34(3)71)70-46(72)36(61)19-7-12-24-56;1-2(3)4/h4-6,17-18,33-34,36-45,71H,7-16,19-32,56-61H2,1-3H3,(H,62,73)(H,63,77)(H,64,79)(H,65,80)(H,66,78)(H,67,74)(H,68,75)(H,69,76)(H,70,72)(H,81,82);1H3,(H,3,4)/t34-,36+,37+,38?,39+,40+,41+,42+,43?,44?,45+;/m1./s1
InChIKeyRRRAVYQNXRLPSW-HEWYSXPDSA-N
MW1284.66 g/mol
LogP-2.44
Rot. Bonds32

About acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid

acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid (PubChem CID 155977620) has the molecular formula C57H101N15O14S2 and a molecular weight of 1284.66 g/mol. Its IUPAC name is acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid.

Molecular Properties

Compound Nameacetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid
PubChem CID155977620
Molecular FormulaC57H101N15O14S2
Molecular Weight1284.66 g/mol
Exact Mass1283.71
IUPAC Nameacetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid
SMILESCC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)CSSCC(C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
InChIInChI=1S/C55H97N15O12S2.C2H4O2/c1-33(2)29-41-51(77)63-37(20-8-13-25-57)47(73)62-39(22-10-15-27-59)50(76)69-44(55(81)82)32-84-83-31-43(53(79)64-38(21-9-14-26-58)48(74)67-42(52(78)66-41)30-35-17-5-4-6-18-35)68-49(75)40(23-11-16-28-60)65-54(80)45(34(3)71)70-46(72)36(61)19-7-12-24-56;1-2(3)4/h4-6,17-18,33-34,36-45,71H,7-16,19-32,56-61H2,1-3H3,(H,62,73)(H,63,77)(H,64,79)(H,65,80)(H,66,78)(H,67,74)(H,68,75)(H,69,76)(H,70,72)(H,81,82);1H3,(H,3,4)/t34-,36+,37+,38?,39+,40+,41+,42+,43?,44?,45+;/m1./s1
InChIKeyRRRAVYQNXRLPSW-HEWYSXPDSA-N
XLogP-2.44
TPSA512.85 Ų
H-Bond Donors18
H-Bond Acceptors20
Rotatable Bonds32
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.66
LogP ≤ 5-2.44
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid with MolForge

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Related Compounds

(2S)-2,6-diamino-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide
CID 42603717
(2S)-2-amino-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]decanamide
CID 139401735
N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-6-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(4-aminobutyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]hexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-6-methyloctanamide
CID 46883658
(2S)-2-amino-N-[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 42603718
(4R,13R,16S)-10-(4-aminobutyl)-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxylic acid
CID 175663265
N-[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]decanamide
CID 11622278
(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
CID 134144508
N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-3-(1-hydroxyethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
CID 73161992
(4R,7S,10R,13S,16R)-7-(4-aminobutyl)-16-[[(2R)-2-(2-aminododecanoylamino)-3-phenylpropanoyl]amino]-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-13-(4-hydroxyphenyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide
CID 73345495
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-[[(6S,9S,12S)-6-benzyl-9-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]hexanamide
CID 10169285
N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 11629514
(2S)-2-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-aminopropanoyl]amino]-16-benzyl-13-tert-butyl-7-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid
CID 72793598

Frequently Asked Questions

What is the IUPAC name of acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid?
The IUPAC name of acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid (CID 155977620) is acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid.
What is the SMILES notation for acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid?
The canonical SMILES for acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid is CC(=O)O.CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CCCCN)NC(=O)C(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)CSSCC(C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O.
What is the InChIKey of acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid?
The InChIKey is RRRAVYQNXRLPSW-HEWYSXPDSA-N. The full InChI is InChI=1S/C55H97N15O12S2.C2H4O2/c1-33(2)29-41-51(77)63-37(20-8-13-25-57)47(73)62-39(22-10-15-27-59)50(76)69-44(55(81)82)32-84-83-31-43(53(79)64-38(21-9-14-26-58)48(74)67-42(52(78)66-41)30-35-17-5-4-6-18-35)68-49(75)40(23-11-16-28-60)65-54(80)45(34(3)71)70-46(72)36(61)19-7-12-24-56;1-2(3)4/h4-6,17-18,33-34,36-45,71H,7-16,19-32,56-61H2,1-3H3,(H,62,73)(H,63,77)(H,64,79)(H,65,80)(H,66,78)(H,67,74)(H,68,75)(H,69,76)(H,70,72)(H,81,82);1H3,(H,3,4)/t34-,36+,37+,38?,39+,40+,41+,42+,43?,44?,45+;/m1./s1.
What are the key properties of acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid?
acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid has a molecular weight of 1284.66 g/mol, XLogP of -2.44, 32 rotatable bonds, 18 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(7S,10S,13S,16S)-7,10,19-tris(4-aminobutyl)-22-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-16-benzyl-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxylic acid is sourced from PubChem (CID 155977620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).