(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide

C21H31N7O4S — CID 70058334

IUPAC(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide
SMILESC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCCN(C)CC1)n1cccn1
InChIInChI=1S/C21H31N7O4S/c1-17(20(22)29)28(27-13-6-10-23-27)21(30)19(16-18-8-4-3-5-9-18)24-33(31,32)26-12-7-11-25(2)14-15-26/h3-6,8-10,13,17,19,24H,7,11-12,14-16H2,1-2H3,(H2,22,29)/t17-,19-/m0/s1
InChIKeyXMGKWYNKRMUUPM-HKUYNNGSSA-N
MW477.59 g/mol
LogP-0.70
Rot. Bonds9

About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide (PubChem CID 70058334) has the molecular formula C21H31N7O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide
PubChem CID70058334
Molecular FormulaC21H31N7O4S
Molecular Weight477.59 g/mol
Exact Mass477.22
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide
SMILESC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCCN(C)CC1)n1cccn1
InChIInChI=1S/C21H31N7O4S/c1-17(20(22)29)28(27-13-6-10-23-27)21(30)19(16-18-8-4-3-5-9-18)24-33(31,32)26-12-7-11-25(2)14-15-26/h3-6,8-10,13,17,19,24H,7,11-12,14-16H2,1-2H3,(H2,22,29)/t17-,19-/m0/s1
InChIKeyXMGKWYNKRMUUPM-HKUYNNGSSA-N
XLogP-0.70
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide
CID 70057227
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
CID 70056953
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propanamide
CID 70058855
2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid
CID 70057612
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-morpholin-4-ylsulfonyl-N-pyrazol-1-ylpropanamide
CID 70059225
(2R)-2-(azetidin-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 122069411
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(1,3-thiazol-2-yl)propanamide
CID 70057323
(2R)-2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylamino]-3-phenylpropanamide
CID 98730303
(2S)-2-benzyl-1-(1H-imidazol-2-yl)-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]propan-1-one
CID 57086719
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide
CID 70057586
N-[2,6-di(propan-2-yl)phenyl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
CID 19874945
(2S)-2-(benzenesulfonamido)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-3-phenylpropanamide
CID 99967643

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide (CID 70058334) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide is C[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCCN(C)CC1)n1cccn1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide?
The InChIKey is XMGKWYNKRMUUPM-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H31N7O4S/c1-17(20(22)29)28(27-13-6-10-23-27)21(30)19(16-18-8-4-3-5-9-18)24-33(31,32)26-12-7-11-25(2)14-15-26/h3-6,8-10,13,17,19,24H,7,11-12,14-16H2,1-2H3,(H2,22,29)/t17-,19-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide?
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide has a molecular weight of 477.59 g/mol, XLogP of -0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-2-[(4-methyl-1,4-diazepan-1-yl)sulfonylamino]-3-phenyl-N-pyrazol-1-ylpropanamide is sourced from PubChem (CID 70058334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).