(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide

C20H29N7O4S — CID 70057227

IUPAC(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide
SMILESC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)n1ccnc1
InChIInChI=1S/C20H29N7O4S/c1-16(19(21)28)27(25-9-8-22-15-25)20(29)18(14-17-6-4-3-5-7-17)23-32(30,31)26-12-10-24(2)11-13-26/h3-9,15-16,18,23H,10-14H2,1-2H3,(H2,21,28)/t16-,18-/m0/s1
InChIKeyFEXYVFPWXUBCOF-WMZOPIPTSA-N
MW463.56 g/mol
LogP-1.09
Rot. Bonds9

About (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide (PubChem CID 70057227) has the molecular formula C20H29N7O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide
PubChem CID70057227
Molecular FormulaC20H29N7O4S
Molecular Weight463.56 g/mol
Exact Mass463.20
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide
SMILESC[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)n1ccnc1
InChIInChI=1S/C20H29N7O4S/c1-16(19(21)28)27(25-9-8-22-15-25)20(29)18(14-17-6-4-3-5-7-17)23-32(30,31)26-12-10-24(2)11-13-26/h3-9,15-16,18,23H,10-14H2,1-2H3,(H2,21,28)/t16-,18-/m0/s1
InChIKeyFEXYVFPWXUBCOF-WMZOPIPTSA-N
XLogP-1.09
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
CID 70056953
(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
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
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-N-imidazol-1-yl-3-piperazin-1-ylsulfonylpropanamide
CID 70057586
2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanoic acid
CID 70057612
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
(2R)-2-(azetidin-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 122069411
N-(1-amino-1-oxopropan-2-yl)-2-benzyl-3-morpholin-4-ylsulfonyl-N-pyrazol-1-ylpropanamide
CID 70059225
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
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-2-phenylacetamide
CID 110345252

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide (CID 70057227) is (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide is C[C@@H](C(N)=O)N(C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCN(C)CC1)n1ccnc1.
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is FEXYVFPWXUBCOF-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H29N7O4S/c1-16(19(21)28)27(25-9-8-22-15-25)20(29)18(14-17-6-4-3-5-7-17)23-32(30,31)26-12-10-24(2)11-13-26/h3-9,15-16,18,23H,10-14H2,1-2H3,(H2,21,28)/t16-,18-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide?
(2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 463.56 g/mol, XLogP of -1.09, 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]-N-imidazol-1-yl-2-[(4-methylpiperazin-1-yl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 70057227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).