(4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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

C34H50N8O6S2 — CID 135092174

About (4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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 135092174) has the molecular formula C34H50N8O6S2 and a molecular weight of 730.96 g/mol. Its IUPAC name is (4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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: 135092174
• Molecular Formula: C34H50N8O6S2
• Molecular Weight: 730.96 g/mol
• Exact Mass: 730.33
• IUPAC Name: (4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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)CCN)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCSC)NC1=O
• InChI: InChI=1S/C34H50N8O6S2/c1-6-24-31(46)39-25(13-15-49-5)32(47)37-23(16-22-10-8-7-9-11-22)17-42(28(44)12-14-35)18-27(43)41-29(20(2)3)34-40-26(19-50-34)33(48)36-21(4)30(45)38-24/h7-11,19-21,23-25,29H,6,12-18,35H2,1-5H3,(H,36,48)(H,37,47)(H,38,45)(H,39,46)(H,41,43)/t21-,23+,24+,25+,29+/m1/s1
• InChIKey: FFRHEMLKLJNJLG-HWVKTHAQSA-N
• XLogP: 1.13
• TPSA: 204.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.96
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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 135092174) is (4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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)CCN)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCSC)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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 FFRHEMLKLJNJLG-HWVKTHAQSA-N. The full InChI is InChI=1S/C34H50N8O6S2/c1-6-24-31(46)39-25(13-15-49-5)32(47)37-23(16-22-10-8-7-9-11-22)17-42(28(44)12-14-35)18-27(43)41-29(20(2)3)34-40-26(19-50-34)33(48)36-21(4)30(45)38-24/h7-11,19-21,23-25,29H,6,12-18,35H2,1-5H3,(H,36,48)(H,37,47)(H,38,45)(H,39,46)(H,41,43)/t21-,23+,24+,25+,29+/m1/s1.

What are the key properties of (4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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 730.96 g/mol, XLogP of 1.13, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,19S)-15-(3-aminopropanoyl)-13-benzyl-7-ethyl-4-methyl-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 135092174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).