1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H47N3O3 — CID 71520569

About 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 71520569) has the molecular formula C32H47N3O3 and a molecular weight of 521.75 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 71520569
• Molecular Formula: C32H47N3O3
• Molecular Weight: 521.75 g/mol
• Exact Mass: 521.36
• IUPAC Name: 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C2CCCCC2)c1
• InChI: InChI=1S/C32H47N3O3/c1-4-19-35(20-5-2)32(38)28-18-12-17-27(22-28)31(37)34-29(21-25-13-8-6-9-14-25)30(36)23-33-24(3)26-15-10-7-11-16-26/h6,8-9,12-14,17-18,22,24,26,29-30,33,36H,4-5,7,10-11,15-16,19-21,23H2,1-3H3,(H,34,37)/t24-,29-,30+/m0/s1
• InChIKey: UMVMBZYZKGIBNZ-QZFRTWIZSA-N
• XLogP: 5.21
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.75
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 71520569) is 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C2CCCCC2)c1.

What is the InChIKey of 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is UMVMBZYZKGIBNZ-QZFRTWIZSA-N. The full InChI is InChI=1S/C32H47N3O3/c1-4-19-35(20-5-2)32(38)28-18-12-17-27(22-28)31(37)34-29(21-25-13-8-6-9-14-25)30(36)23-33-24(3)26-15-10-7-11-16-26/h6,8-9,12-14,17-18,22,24,26,29-30,33,36H,4-5,7,10-11,15-16,19-21,23H2,1-3H3,(H,34,37)/t24-,29-,30+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 521.75 g/mol, XLogP of 5.21, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[[(1S)-1-cyclohexylethyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 71520569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).