(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide

C36H59N3O5 — CID 70075597

About (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide (PubChem CID 70075597) has the molecular formula C36H59N3O5 and a molecular weight of 613.88 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide
• PubChem CID: 70075597
• Molecular Formula: C36H59N3O5
• Molecular Weight: 613.88 g/mol
• Exact Mass: 613.45
• IUPAC Name: (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide
• SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC(=O)N(C)C)C(=O)[C@@H](CC(=O)NCC(C)(C)c1ccccc1)CC1CC1
• InChI: InChI=1S/C36H59N3O5/c1-25(2)19-31(40)34(43)30(21-26-13-9-7-10-14-26)39(23-33(42)38(5)6)35(44)28(20-27-17-18-27)22-32(41)37-24-36(3,4)29-15-11-8-12-16-29/h8,11-12,15-16,25-28,30-31,34,40,43H,7,9-10,13-14,17-24H2,1-6H3,(H,37,41)/t28-,30+,31+,34-/m1/s1
• InChIKey: XHEGSXZCRYQVEW-AIPAMJEPSA-N
• XLogP: 4.91
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.88
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide?

The IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide (CID 70075597) is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide.

What is the SMILES notation for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide?

The canonical SMILES for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC(=O)N(C)C)C(=O)[C@@H](CC(=O)NCC(C)(C)c1ccccc1)CC1CC1.

What is the InChIKey of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide?

The InChIKey is XHEGSXZCRYQVEW-AIPAMJEPSA-N. The full InChI is InChI=1S/C36H59N3O5/c1-25(2)19-31(40)34(43)30(21-26-13-9-7-10-14-26)39(23-33(42)38(5)6)35(44)28(20-27-17-18-27)22-32(41)37-24-36(3,4)29-15-11-8-12-16-29/h8,11-12,15-16,25-28,30-31,34,40,43H,7,9-10,13-14,17-24H2,1-6H3,(H,37,41)/t28-,30+,31+,34-/m1/s1.

What are the key properties of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide?

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide has a molecular weight of 613.88 g/mol, XLogP of 4.91, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-(2-methyl-2-phenylpropyl)butanediamide is sourced from PubChem (CID 70075597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).