(4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

C50H67N11O11S2 — CID 134692794

About (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

(4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 134692794) has the molecular formula C50H67N11O11S2 and a molecular weight of 1062.29 g/mol. Its IUPAC name is (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 134692794
• Molecular Formula: C50H67N11O11S2
• Molecular Weight: 1062.29 g/mol
• Exact Mass: 1061.45
• IUPAC Name: (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: CC(O)C(NC(=O)[C@H]1NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSC1(C)C)C(N)=O
• InChI: InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26?,27?,33?,35-,36-,37?,38?,39?,40-,41+/m0/s1
• InChIKey: PZWWYAHWHHNCHO-UOPUFXCQSA-N
• XLogP: -1.22
• TPSA: 375.31 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.29
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The IUPAC name of (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 134692794) is (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

What is the SMILES notation for (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is CC(O)C(NC(=O)[C@H]1NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(N)Cc2ccccc2)CSSC1(C)C)C(N)=O.

What is the InChIKey of (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The InChIKey is PZWWYAHWHHNCHO-UOPUFXCQSA-N. The full InChI is InChI=1S/C50H67N11O11S2/c1-26(62)39(42(53)65)59-49(72)41-50(3,4)74-73-25-38(58-43(66)33(52)21-28-11-6-5-7-12-28)47(70)56-36(22-29-16-18-31(64)19-17-29)45(68)57-37(23-30-24-54-34-14-9-8-13-32(30)34)46(69)55-35(15-10-20-51)44(67)60-40(27(2)63)48(71)61-41/h5-9,11-14,16-19,24,26-27,33,35-41,54,62-64H,10,15,20-23,25,51-52H2,1-4H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,72)(H,60,67)(H,61,71)/t26?,27?,33?,35-,36-,37?,38?,39?,40-,41+/m0/s1.

What are the key properties of (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

(4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide has a molecular weight of 1062.29 g/mol, XLogP of -1.22, 16 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,16S)-N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-19-[(2-amino-3-phenylpropanoyl)amino]-10-(3-aminopropyl)-7-(1-hydroxyethyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-3,3-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 134692794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).