N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide

C30H35N3O3 — CID 71520965

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C30H35N3O3/c1-22(24-13-6-3-7-14-24)31-21-28(34)27(19-23-11-4-2-5-12-23)32-29(35)25-15-10-16-26(20-25)30(36)33-17-8-9-18-33/h2-7,10-16,20,22,27-28,31,34H,8-9,17-19,21H2,1H3,(H,32,35)/t22-,27+,28-/m1/s1
InChIKeyIWORHVQTQMLBJO-KKVCJECGSA-N
MW485.63 g/mol
LogP3.98
Rot. Bonds10

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 71520965) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide
PubChem CID71520965
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCC2)c1)c1ccccc1
InChIInChI=1S/C30H35N3O3/c1-22(24-13-6-3-7-14-24)31-21-28(34)27(19-23-11-4-2-5-12-23)32-29(35)25-15-10-16-26(20-25)30(36)33-17-8-9-18-33/h2-7,10-16,20,22,27-28,31,34H,8-9,17-19,21H2,1H3,(H,32,35)/t22-,27+,28-/m1/s1
InChIKeyIWORHVQTQMLBJO-KKVCJECGSA-N
XLogP3.98
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide (CID 71520965) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide is C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(C(=O)N2CCCC2)c1)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is IWORHVQTQMLBJO-KKVCJECGSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-22(24-13-6-3-7-14-24)31-21-28(34)27(19-23-11-4-2-5-12-23)32-29(35)25-15-10-16-26(20-25)30(36)33-17-8-9-18-33/h2-7,10-16,20,22,27-28,31,34H,8-9,17-19,21H2,1H3,(H,32,35)/t22-,27+,28-/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 485.63 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 71520965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).