(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

C28H38N6O4S — CID 54043279

IUPAC(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(c2ccccc2)S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H38N6O4S/c1-21(34(24-11-6-3-7-12-24)39(37,38)20-23-9-4-2-5-10-23)27(36)33-16-8-13-25(33)26(35)31-19-22-14-17-32(18-15-22)28(29)30/h2-7,9-12,21-22,25H,8,13-20H2,1H3,(H3,29,30)(H,31,35)/t21-,25-/m0/s1
InChIKeyLNVICTRCDIGIQP-OFVILXPXSA-N
MW554.72 g/mol
LogP2.12
Rot. Bonds9

About (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 54043279) has the molecular formula C28H38N6O4S and a molecular weight of 554.72 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID54043279
Molecular FormulaC28H38N6O4S
Molecular Weight554.72 g/mol
Exact Mass554.27
IUPAC Name(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(c2ccccc2)S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C28H38N6O4S/c1-21(34(24-11-6-3-7-12-24)39(37,38)20-23-9-4-2-5-10-23)27(36)33-16-8-13-25(33)26(35)31-19-22-14-17-32(18-15-22)28(29)30/h2-7,9-12,21-22,25H,8,13-20H2,1H3,(H3,29,30)(H,31,35)/t21-,25-/m0/s1
InChIKeyLNVICTRCDIGIQP-OFVILXPXSA-N
XLogP2.12
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 22867969
N-[[1-[2-(benzylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]-1-carbamimidoylpiperidine-4-carboxamide
CID 67766779
(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 67747875
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-methylamino]acetic acid
CID 89022836
(2S)-N-[[1-[N-(2-ethylbutanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 173335027
(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N-octanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 173335080
(2S)-N-[[1-(N-dodecanoylcarbamimidoyl)piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 173335062
2-[[(2R)-1-[(2S)-2-[(1-carbamimidoylpiperidin-4-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
CID 59768308
(2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 67747946
[4-[[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]amino]-4-oxobutyl] acetate
CID 173335120
tert-butyl N-[4-[[[(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]methyl]piperidine-1-carboximidoyl]carbamate
CID 173335042
(2S)-1-[(2S)-2-[benzylsulfonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70051876

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide (CID 54043279) is (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N(c2ccccc2)S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LNVICTRCDIGIQP-OFVILXPXSA-N. The full InChI is InChI=1S/C28H38N6O4S/c1-21(34(24-11-6-3-7-12-24)39(37,38)20-23-9-4-2-5-10-23)27(36)33-16-8-13-25(33)26(35)31-19-22-14-17-32(18-15-22)28(29)30/h2-7,9-12,21-22,25H,8,13-20H2,1H3,(H3,29,30)(H,31,35)/t21-,25-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(N-benzylsulfonylanilino)propanoyl]-N-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54043279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).