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

C34H55N3O5 — CID 70077191

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

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-[(1R)-1-phenylethyl]butanediamide (PubChem CID 70077191) has the molecular formula C34H55N3O5 and a molecular weight of 585.83 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'-[(1R)-1-phenylethyl]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'-[(1R)-1-phenylethyl]butanediamide
• PubChem CID: 70077191
• Molecular Formula: C34H55N3O5
• Molecular Weight: 585.83 g/mol
• Exact Mass: 585.41
• IUPAC Name: (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-[(1R)-1-phenylethyl]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)N[C@H](C)c1ccccc1)CC1CC1
• InChI: InChI=1S/C34H55N3O5/c1-23(2)18-30(38)33(41)29(20-25-12-8-6-9-13-25)37(22-32(40)36(4)5)34(42)28(19-26-16-17-26)21-31(39)35-24(3)27-14-10-7-11-15-27/h7,10-11,14-15,23-26,28-30,33,38,41H,6,8-9,12-13,16-22H2,1-5H3,(H,35,39)/t24-,28-,29+,30+,33-/m1/s1
• InChIKey: VMEBGUCCNGHOKH-FYXSAQPFSA-N
• XLogP: 4.69
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.83
LogP ≤ 5	4.69
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'-[(1R)-1-phenylethyl]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'-[(1R)-1-phenylethyl]butanediamide (CID 70077191) is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-[(1R)-1-phenylethyl]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'-[(1R)-1-phenylethyl]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'-[(1R)-1-phenylethyl]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)N[C@H](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'-[(1R)-1-phenylethyl]butanediamide?

The InChIKey is VMEBGUCCNGHOKH-FYXSAQPFSA-N. The full InChI is InChI=1S/C34H55N3O5/c1-23(2)18-30(38)33(41)29(20-25-12-8-6-9-13-25)37(22-32(40)36(4)5)34(42)28(19-26-16-17-26)21-31(39)35-24(3)27-14-10-7-11-15-27/h7,10-11,14-15,23-26,28-30,33,38,41H,6,8-9,12-13,16-22H2,1-5H3,(H,35,39)/t24-,28-,29+,30+,33-/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'-[(1R)-1-phenylethyl]butanediamide?

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[2-(dimethylamino)-2-oxoethyl]-N'-[(1R)-1-phenylethyl]butanediamide has a molecular weight of 585.83 g/mol, XLogP of 4.69, 16 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'-[(1R)-1-phenylethyl]butanediamide is sourced from PubChem (CID 70077191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).