N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide

C35H47N3O4 — CID 166612153

About N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide

N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide (PubChem CID 166612153) has the molecular formula C35H47N3O4 and a molecular weight of 573.78 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide
• PubChem CID: 166612153
• Molecular Formula: C35H47N3O4
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.36
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide
• SMILES: CCCNc1cc(COC)cc(C(=O)N[C@@H](Cc2cccc(OC)c2)[C@H](O)CNC2(c3cccc(C(C)C)c3)CC2)c1
• InChI: InChI=1S/C35H47N3O4/c1-6-15-36-30-17-26(23-41-4)16-28(21-30)34(40)38-32(19-25-9-7-12-31(18-25)42-5)33(39)22-37-35(13-14-35)29-11-8-10-27(20-29)24(2)3/h7-12,16-18,20-21,24,32-33,36-37,39H,6,13-15,19,22-23H2,1-5H3,(H,38,40)/t32-,33+/m0/s1
• InChIKey: VVTNPFCQNZJLDN-JHOUSYSJSA-N
• XLogP: 5.77
• TPSA: 91.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.78
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide (CID 166612153) is N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide is CCCNc1cc(COC)cc(C(=O)N[C@@H](Cc2cccc(OC)c2)[C@H](O)CNC2(c3cccc(C(C)C)c3)CC2)c1.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide?

The InChIKey is VVTNPFCQNZJLDN-JHOUSYSJSA-N. The full InChI is InChI=1S/C35H47N3O4/c1-6-15-36-30-17-26(23-41-4)16-28(21-30)34(40)38-32(19-25-9-7-12-31(18-25)42-5)33(39)22-37-35(13-14-35)29-11-8-10-27(20-29)24(2)3/h7-12,16-18,20-21,24,32-33,36-37,39H,6,13-15,19,22-23H2,1-5H3,(H,38,40)/t32-,33+/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide?

N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide has a molecular weight of 573.78 g/mol, XLogP of 5.77, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-(3-methoxyphenyl)-4-[[1-(3-propan-2-ylphenyl)cyclopropyl]amino]butan-2-yl]-3-(methoxymethyl)-5-(propylamino)benzamide is sourced from PubChem (CID 166612153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).