(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide

C31H50N2O5 — CID 70044699

About (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide (PubChem CID 70044699) has the molecular formula C31H50N2O5 and a molecular weight of 530.75 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
• PubChem CID: 70044699
• Molecular Formula: C31H50N2O5
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.37
• IUPAC Name: (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
• SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(C(=O)[C@@H](CC(N)=O)CC1CC1)[C@H](CO)Cc1ccccc1
• InChI: InChI=1S/C31H50N2O5/c1-21(2)15-28(35)30(37)27(18-23-11-7-4-8-12-23)33(26(20-34)17-22-9-5-3-6-10-22)31(38)25(19-29(32)36)16-24-13-14-24/h3,5-6,9-10,21,23-28,30,34-35,37H,4,7-8,11-20H2,1-2H3,(H2,32,36)/t25-,26+,27+,28+,30-/m1/s1
• InChIKey: MLTVOLHLZLQQPU-FEWUNMPKSA-N
• XLogP: 3.82
• TPSA: 124.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide?

The IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide (CID 70044699) is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide.

What is the SMILES notation for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide?

The canonical SMILES for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(C(=O)[C@@H](CC(N)=O)CC1CC1)[C@H](CO)Cc1ccccc1.

What is the InChIKey of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide?

The InChIKey is MLTVOLHLZLQQPU-FEWUNMPKSA-N. The full InChI is InChI=1S/C31H50N2O5/c1-21(2)15-28(35)30(37)27(18-23-11-7-4-8-12-23)33(26(20-34)17-22-9-5-3-6-10-22)31(38)25(19-29(32)36)16-24-13-14-24/h3,5-6,9-10,21,23-28,30,34-35,37H,4,7-8,11-20H2,1-2H3,(H2,32,36)/t25-,26+,27+,28+,30-/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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide?

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide has a molecular weight of 530.75 g/mol, XLogP of 3.82, 16 rotatable bonds, 4 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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide is sourced from PubChem (CID 70044699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).