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

C50H67N11O11S2 — CID 10843736

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

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (PubChem CID 10843736) has the molecular formula C50H67N11O11S2 and a molecular weight of 1062.29 g/mol. Its IUPAC name is (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• PubChem CID: 10843736
• Molecular Formula: C50H67N11O11S2
• Molecular Weight: 1062.29 g/mol
• Exact Mass: 1061.45
• IUPAC Name: (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)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]([C@@H](C)O)C(=O)N1C)C(N)=O
• InChI: InChI=1S/C50H67N11O11S2/c1-27(62)41(43(53)65)59-49(71)40-26-74-73-25-39(58-44(66)34(52)21-30-16-18-32(64)19-17-30)48(70)56-37(22-29-11-5-4-6-12-29)46(68)57-38(23-31-24-54-35-14-8-7-13-33(31)35)47(69)55-36(15-9-10-20-51)45(67)60-42(28(2)63)50(72)61(40)3/h4-8,11-14,16-19,24,27-28,34,36-42,54,62-64H,9-10,15,20-23,25-26,51-52H2,1-3H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,71)(H,60,67)/t27-,28-,34+,36+,37+,38-,39+,40+,41+,42+/m1/s1
• InChIKey: BJGMUCNXLCWWGI-SYHKGNNTSA-N
• XLogP: -1.26
• TPSA: 366.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.29
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide (CID 10843736) is (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-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,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide?

The canonical SMILES for (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)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]([C@@H](C)O)C(=O)N1C)C(N)=O.

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

The InChIKey is BJGMUCNXLCWWGI-SYHKGNNTSA-N. The full InChI is InChI=1S/C50H67N11O11S2/c1-27(62)41(43(53)65)59-49(71)40-26-74-73-25-39(58-44(66)34(52)21-30-16-18-32(64)19-17-30)48(70)56-37(22-29-11-5-4-6-12-29)46(68)57-38(23-31-24-54-35-14-8-7-13-33(31)35)47(69)55-36(15-9-10-20-51)45(67)60-42(28(2)63)50(72)61(40)3/h4-8,11-14,16-19,24,27-28,34,36-42,54,62-64H,9-10,15,20-23,25-26,51-52H2,1-3H3,(H2,53,65)(H,55,69)(H,56,70)(H,57,68)(H,58,66)(H,59,71)(H,60,67)/t27-,28-,34+,36+,37+,38-,39+,40+,41+,42+/m1/s1.

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

(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-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 -1.26, 17 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-16-benzyl-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide is sourced from PubChem (CID 10843736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).