(3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate

C36H52ClN8O9- — CID 25065800

About (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate

(3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate (PubChem CID 25065800) has the molecular formula C36H52ClN8O9- and a molecular weight of 776.31 g/mol. Its IUPAC name is (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate
• PubChem CID: 25065800
• Molecular Formula: C36H52ClN8O9-
• Molecular Weight: 776.31 g/mol
• Exact Mass: 775.36
• IUPAC Name: (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate
• SMILES: CC(C)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H]([C@H](O)CC(=O)[O-])NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC1=O
• InChI: InChI=1S/C36H53ClN8O9/c1-18(2)7-5-8-24-33(51)44-30(19(3)4)35(53)42-25(9-6-12-38)34(52)45-31(27(46)15-29(48)49)36(54)43-26(32(50)40-17-28(47)41-24)13-20-16-39-23-11-10-21(37)14-22(20)23/h10-11,14,16,18-19,24-27,30-31,39,46H,5-9,12-13,15,17,38H2,1-4H3,(H,40,50)(H,41,47)(H,42,53)(H,43,54)(H,44,51)(H,45,52)(H,48,49)/p-1/t24-,25+,26+,27+,30+,31+/m0/s1
• InChIKey: IBJSEUAREGCNIZ-HXRWIGAASA-M
• XLogP: -1.36
• TPSA: 276.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.31
LogP ≤ 5	-1.36
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate?

The IUPAC name of (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate (CID 25065800) is (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate.

What is the SMILES notation for (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate?

The canonical SMILES for (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate is CC(C)CCC[C@@H]1NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccc(Cl)cc23)NC(=O)[C@@H]([C@H](O)CC(=O)[O-])NC(=O)[C@@H](CCCN)NC(=O)[C@@H](C(C)C)NC1=O.

What is the InChIKey of (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate?

The InChIKey is IBJSEUAREGCNIZ-HXRWIGAASA-M. The full InChI is InChI=1S/C36H53ClN8O9/c1-18(2)7-5-8-24-33(51)44-30(19(3)4)35(53)42-25(9-6-12-38)34(52)45-31(27(46)15-29(48)49)36(54)43-26(32(50)40-17-28(47)41-24)13-20-16-39-23-11-10-21(37)14-22(20)23/h10-11,14,16,18-19,24-27,30-31,39,46H,5-9,12-13,15,17,38H2,1-4H3,(H,40,50)(H,41,47)(H,42,53)(H,43,54)(H,44,51)(H,45,52)(H,48,49)/p-1/t24-,25+,26+,27+,30+,31+/m0/s1.

What are the key properties of (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate?

(3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate has a molecular weight of 776.31 g/mol, XLogP of -1.36, 13 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(2R,5R,11S,14R,17R)-17-(3-aminopropyl)-5-[(5-chloro-1H-indol-3-yl)methyl]-11-(4-methylpentyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]-3-hydroxypropanoate is sourced from PubChem (CID 25065800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).