(4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

C36H53N7O6S2 — CID 135105154

About (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone

(4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (PubChem CID 135105154) has the molecular formula C36H53N7O6S2 and a molecular weight of 744.00 g/mol. Its IUPAC name is (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• PubChem CID: 135105154
• Molecular Formula: C36H53N7O6S2
• Molecular Weight: 744.00 g/mol
• Exact Mass: 743.35
• IUPAC Name: (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone
• SMILES: CC[C@@H]1NC(=O)[C@@H](C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)CN(C(=O)CC(C)C)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCSC)NC1=O
• InChI: InChI=1S/C36H53N7O6S2/c1-8-26-33(47)40-27(14-15-50-7)34(48)38-25(17-24-12-10-9-11-13-24)18-43(30(45)16-21(2)3)19-29(44)42-31(22(4)5)36-41-28(20-51-36)35(49)37-23(6)32(46)39-26/h9-13,20-23,25-27,31H,8,14-19H2,1-7H3,(H,37,49)(H,38,48)(H,39,46)(H,40,47)(H,42,44)/t23-,25+,26+,27+,31+/m1/s1
• InChIKey: PJMLOUVLNMMOIP-DWOZXFSFSA-N
• XLogP: 2.82
• TPSA: 178.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.00
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The IUPAC name of (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone (CID 135105154) is (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone.

What is the SMILES notation for (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The canonical SMILES for (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is CC[C@@H]1NC(=O)[C@@H](C)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)CN(C(=O)CC(C)C)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCSC)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

The InChIKey is PJMLOUVLNMMOIP-DWOZXFSFSA-N. The full InChI is InChI=1S/C36H53N7O6S2/c1-8-26-33(47)40-27(14-15-50-7)34(48)38-25(17-24-12-10-9-11-13-24)18-43(30(45)16-21(2)3)19-29(44)42-31(22(4)5)36-41-28(20-51-36)35(49)37-23(6)32(46)39-26/h9-13,20-23,25-27,31H,8,14-19H2,1-7H3,(H,37,49)(H,38,48)(H,39,46)(H,40,47)(H,42,44)/t23-,25+,26+,27+,31+/m1/s1.

What are the key properties of (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone?

(4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone has a molecular weight of 744.00 g/mol, XLogP of 2.82, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,19S)-13-benzyl-7-ethyl-4-methyl-15-(3-methylbutanoyl)-10-(2-methylsulfanylethyl)-19-propan-2-yl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosa-1(22),20(23)-diene-2,5,8,11,17-pentone is sourced from PubChem (CID 135105154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).