N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

C30H35N3O3 — CID 56658265

IUPACN-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C30H35N3O3/c34-22-27(19-23-9-3-1-4-10-23)31-30(36)28(20-24-11-5-2-6-12-24)32-29(35)26-15-13-25(14-16-26)21-33-17-7-8-18-33/h1-6,9-16,27-28,34H,7-8,17-22H2,(H,31,36)(H,32,35)/t27-,28-/m0/s1
InChIKeyJFOCGALULVCROK-NSOVKSMOSA-N
MW485.63 g/mol
LogP3.34
Rot. Bonds11

About N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 56658265) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID56658265
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C30H35N3O3/c34-22-27(19-23-9-3-1-4-10-23)31-30(36)28(20-24-11-5-2-6-12-24)32-29(35)26-15-13-25(14-16-26)21-33-17-7-8-18-33/h1-6,9-16,27-28,34H,7-8,17-22H2,(H,31,36)(H,32,35)/t27-,28-/m0/s1
InChIKeyJFOCGALULVCROK-NSOVKSMOSA-N
XLogP3.34
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 56658265) is N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is JFOCGALULVCROK-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H35N3O3/c34-22-27(19-23-9-3-1-4-10-23)31-30(36)28(20-24-11-5-2-6-12-24)32-29(35)26-15-13-25(14-16-26)21-33-17-7-8-18-33/h1-6,9-16,27-28,34H,7-8,17-22H2,(H,31,36)(H,32,35)/t27-,28-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 485.63 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 56658265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).