4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid

C51H64N10O13S2 — CID 11995368

IUPAC4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C51H64N10O13S2/c1-27(2)42(51(73)74)61-49(70)40-26-76-75-25-39(59-43(64)33(53)23-41(62)63)48(69)57-36(20-28-10-4-3-5-11-28)45(66)58-38(22-31-24-54-34-13-7-6-12-32(31)34)47(68)55-35(14-8-9-19-52)44(65)56-37(46(67)60-40)21-29-15-17-30(18-16-29)50(71)72/h3-7,10-13,15-18,24,27,33,35-40,42,54H,8-9,14,19-23,25-26,52-53H2,1-2H3,(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,64)(H,60,67)(H,61,70)(H,62,63)(H,71,72)(H,73,74)/t33-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKeyUFGWPJRXZGMHPR-LOWSNRHLSA-N
MW1089.26 g/mol
LogP0.35
Rot. Bonds19

About 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid

4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid (PubChem CID 11995368) has the molecular formula C51H64N10O13S2 and a molecular weight of 1089.26 g/mol. Its IUPAC name is 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid
PubChem CID11995368
Molecular FormulaC51H64N10O13S2
Molecular Weight1089.26 g/mol
Exact Mass1088.41
IUPAC Name4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)N1)C(=O)O
InChIInChI=1S/C51H64N10O13S2/c1-27(2)42(51(73)74)61-49(70)40-26-76-75-25-39(59-43(64)33(53)23-41(62)63)48(69)57-36(20-28-10-4-3-5-11-28)45(66)58-38(22-31-24-54-34-13-7-6-12-32(31)34)47(68)55-35(14-8-9-19-52)44(65)56-37(46(67)60-40)21-29-15-17-30(18-16-29)50(71)72/h3-7,10-13,15-18,24,27,33,35-40,42,54H,8-9,14,19-23,25-26,52-53H2,1-2H3,(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,64)(H,60,67)(H,61,70)(H,62,63)(H,71,72)(H,73,74)/t33-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKeyUFGWPJRXZGMHPR-LOWSNRHLSA-N
XLogP0.35
TPSA383.43 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.26
LogP ≤ 50.35
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid (CID 11995368) is 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid is CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)N1)C(=O)O.
What is the InChIKey of 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid?
The InChIKey is UFGWPJRXZGMHPR-LOWSNRHLSA-N. The full InChI is InChI=1S/C51H64N10O13S2/c1-27(2)42(51(73)74)61-49(70)40-26-76-75-25-39(59-43(64)33(53)23-41(62)63)48(69)57-36(20-28-10-4-3-5-11-28)45(66)58-38(22-31-24-54-34-13-7-6-12-32(31)34)47(68)55-35(14-8-9-19-52)44(65)56-37(46(67)60-40)21-29-15-17-30(18-16-29)50(71)72/h3-7,10-13,15-18,24,27,33,35-40,42,54H,8-9,14,19-23,25-26,52-53H2,1-2H3,(H,55,68)(H,56,65)(H,57,69)(H,58,66)(H,59,64)(H,60,67)(H,61,70)(H,62,63)(H,71,72)(H,73,74)/t33-,35-,36-,37-,38-,39-,40-,42-/m0/s1.
What are the key properties of 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid?
4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid has a molecular weight of 1089.26 g/mol, XLogP of 0.35, 19 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-amino-3-carboxypropanoyl]amino]-16-benzyl-4-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-7-yl]methyl]benzoic acid is sourced from PubChem (CID 11995368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).