N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide

C30H36N4O5S — CID 70290303

IUPACN-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide
SMILESNC(CCc1ccccc1)C(N)S(=O)(=O)c1ccc(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CNCCO2)cc1
InChIInChI=1S/C30H36N4O5S/c31-25(16-11-21-7-3-1-4-8-21)29(32)40(37,38)24-14-12-23(13-15-24)28(35)26(19-22-9-5-2-6-10-22)34-30(36)27-20-33-17-18-39-27/h1-10,12-15,25-27,29,33H,11,16-20,31-32H2,(H,34,36)/t25?,26-,27?,29?/m0/s1
InChIKeyDTYXHKGCISHAJO-DYTSHBDDSA-N
MW564.71 g/mol
LogP1.60
Rot. Bonds12

About N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide

N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide (PubChem CID 70290303) has the molecular formula C30H36N4O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide
PubChem CID70290303
Molecular FormulaC30H36N4O5S
Molecular Weight564.71 g/mol
Exact Mass564.24
IUPAC NameN-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide
SMILESNC(CCc1ccccc1)C(N)S(=O)(=O)c1ccc(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CNCCO2)cc1
InChIInChI=1S/C30H36N4O5S/c31-25(16-11-21-7-3-1-4-8-21)29(32)40(37,38)24-14-12-23(13-15-24)28(35)26(19-22-9-5-2-6-10-22)34-30(36)27-20-33-17-18-39-27/h1-10,12-15,25-27,29,33H,11,16-20,31-32H2,(H,34,36)/t25?,26-,27?,29?/m0/s1
InChIKeyDTYXHKGCISHAJO-DYTSHBDDSA-N
XLogP1.60
TPSA153.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide (CID 70290303) is N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide is NC(CCc1ccccc1)C(N)S(=O)(=O)c1ccc(C(=O)[C@H](Cc2ccccc2)NC(=O)C2CNCCO2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide?
The InChIKey is DTYXHKGCISHAJO-DYTSHBDDSA-N. The full InChI is InChI=1S/C30H36N4O5S/c31-25(16-11-21-7-3-1-4-8-21)29(32)40(37,38)24-14-12-23(13-15-24)28(35)26(19-22-9-5-2-6-10-22)34-30(36)27-20-33-17-18-39-27/h1-10,12-15,25-27,29,33H,11,16-20,31-32H2,(H,34,36)/t25?,26-,27?,29?/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide?
N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide has a molecular weight of 564.71 g/mol, XLogP of 1.60, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1,2-diamino-4-phenylbutyl)sulfonylphenyl]-1-oxo-3-phenylpropan-2-yl]morpholine-2-carboxamide is sourced from PubChem (CID 70290303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).