acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

C54H78N16O17S2 — CID 175667552

About acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide

acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 175667552) has the molecular formula C54H78N16O17S2 and a molecular weight of 1287.45 g/mol. Its IUPAC name is acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175667552
• Molecular Formula: C54H78N16O17S2
• Molecular Weight: 1287.45 g/mol
• Exact Mass: 1286.52
• IUPAC Name: acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)O.NCCCC[C@@H](C(N)=O)N(CC(N)=O)C(=O)[C@@H]1CCCN1C(=O)C1CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
• InChI: InChI=1S/C52H74N16O15S2.C2H4O2/c53-17-5-4-9-37(45(58)76)68(25-41(57)72)52(83)38-10-6-18-67(38)51(82)36-27-85-84-26-35(61-44(75)24-60-43(74)23-59-42(73)22-54)50(81)64-33(20-29-11-13-30(69)14-12-29)48(79)63-32(19-28-7-2-1-3-8-28)47(78)62-31(15-16-39(55)70)46(77)65-34(21-40(56)71)49(80)66-36;1-2(3)4/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H2,58,76)(H,59,73)(H,60,74)(H,61,75)(H,62,78)(H,63,79)(H,64,81)(H,65,77)(H,66,80);1H3,(H,3,4)/t31?,32-,33?,34-,35?,36?,37-,38-;/m0./s1
• InChIKey: LHXRPSJDWCCZBX-IQAKEJLRSA-N
• XLogP: -6.81
• TPSA: 555.35 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 25
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.45
LogP ≤ 5	-6.81
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide (CID 175667552) is acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is CC(=O)O.NCCCC[C@@H](C(N)=O)N(CC(N)=O)C(=O)[C@@H]1CCCN1C(=O)C1CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1.

What is the InChIKey of acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is LHXRPSJDWCCZBX-IQAKEJLRSA-N. The full InChI is InChI=1S/C52H74N16O15S2.C2H4O2/c53-17-5-4-9-37(45(58)76)68(25-41(57)72)52(83)38-10-6-18-67(38)51(82)36-27-85-84-26-35(61-44(75)24-60-43(74)23-59-42(73)22-54)50(81)64-33(20-29-11-13-30(69)14-12-29)48(79)63-32(19-28-7-2-1-3-8-28)47(78)62-31(15-16-39(55)70)46(77)65-34(21-40(56)71)49(80)66-36;1-2(3)4/h1-3,7-8,11-14,31-38,69H,4-6,9-10,15-27,53-54H2,(H2,55,70)(H2,56,71)(H2,57,72)(H2,58,76)(H,59,73)(H,60,74)(H,61,75)(H,62,78)(H,63,79)(H,64,81)(H,65,77)(H,66,80);1H3,(H,3,4)/t31?,32-,33?,34-,35?,36?,37-,38-;/m0./s1.

What are the key properties of acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide?

acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1287.45 g/mol, XLogP of -6.81, 25 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-1-[(7S,13S)-19-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-(2-amino-2-oxoethyl)-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175667552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).