N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide

C25H30N4O8S2 — CID 58824735

IUPACN-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESO=C1CN(S(=O)(=O)c2ccccc2)CC1NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C25H30N4O8S2/c30-23-16-29(39(35,36)20-9-5-2-6-10-20)15-21(23)26-24(31)22(27-25(32)28-11-13-37-14-12-28)18-38(33,34)17-19-7-3-1-4-8-19/h1-10,21-22H,11-18H2,(H,26,31)(H,27,32)/t21?,22-/m0/s1
InChIKeyQICCAKGBTMTXSU-KEKNWZKVSA-N
MW578.67 g/mol
LogP-0.23
Rot. Bonds9

About N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 58824735) has the molecular formula C25H30N4O8S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID58824735
Molecular FormulaC25H30N4O8S2
Molecular Weight578.67 g/mol
Exact Mass578.15
IUPAC NameN-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESO=C1CN(S(=O)(=O)c2ccccc2)CC1NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1
InChIInChI=1S/C25H30N4O8S2/c30-23-16-29(39(35,36)20-9-5-2-6-10-20)15-21(23)26-24(31)22(27-25(32)28-11-13-37-14-12-28)18-38(33,34)17-19-7-3-1-4-8-19/h1-10,21-22H,11-18H2,(H,26,31)(H,27,32)/t21?,22-/m0/s1
InChIKeyQICCAKGBTMTXSU-KEKNWZKVSA-N
XLogP-0.23
TPSA159.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[[3-benzylsulfonyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 69443596
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CID 131726314
N-[(2S)-1-[[6-amino-1-[(4-methoxyphenyl)sulfamoyl]hexan-2-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 91096600
N-[(2R)-3-benzylsulfonyl-1-oxo-1-[[(2R)-1-oxo-1-(3-phenyl-1,2,4-oxadiazol-5-yl)butan-2-yl]amino]propan-2-yl]morpholine-4-carboxamide
CID 10239892
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CID 142244238
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CID 70291185
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N-[1-[[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
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methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
N-(1-morpholin-4-yl-1-oxopropan-2-yl)-1-phenylmethanesulfonamide
CID 51087827
N-[1-[[(2R)-4-cyanooxan-2-yl]amino]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 91004779

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 58824735) is N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide is O=C1CN(S(=O)(=O)c2ccccc2)CC1NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)N1CCOCC1.
What is the InChIKey of N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is QICCAKGBTMTXSU-KEKNWZKVSA-N. The full InChI is InChI=1S/C25H30N4O8S2/c30-23-16-29(39(35,36)20-9-5-2-6-10-20)15-21(23)26-24(31)22(27-25(32)28-11-13-37-14-12-28)18-38(33,34)17-19-7-3-1-4-8-19/h1-10,21-22H,11-18H2,(H,26,31)(H,27,32)/t21?,22-/m0/s1.
What are the key properties of N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 578.67 g/mol, XLogP of -0.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[1-(benzenesulfonyl)-4-oxopyrrolidin-3-yl]amino]-3-benzylsulfonyl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 58824735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).