2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid

C31H33Cl2N5O6S — CID 70065563

IUPAC2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@]2(CC(=O)O)N(C(=O)[C@H](C)NS(C)(=O)=O)CCC2(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33Cl2N5O6S/c1-19(37-45(2,43)44)28(41)38-16-15-30(22-7-11-24(32)12-8-22,23-9-13-25(33)14-10-23)31(38,17-26(39)40)29(42)36-18-20-3-5-21(6-4-20)27(34)35/h3-14,19,37H,15-18H2,1-2H3,(H3,34,35)(H,36,42)(H,39,40)/t19-,31+/m0/s1
InChIKeyGKOWIIRUIJGQRY-QPHCHLROSA-N
MW674.61 g/mol
LogP3.26
Rot. Bonds11

About 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid

2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 70065563) has the molecular formula C31H33Cl2N5O6S and a molecular weight of 674.61 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid
PubChem CID70065563
Molecular FormulaC31H33Cl2N5O6S
Molecular Weight674.61 g/mol
Exact Mass673.15
IUPAC Name2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@]2(CC(=O)O)N(C(=O)[C@H](C)NS(C)(=O)=O)CCC2(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H33Cl2N5O6S/c1-19(37-45(2,43)44)28(41)38-16-15-30(22-7-11-24(32)12-8-22,23-9-13-25(33)14-10-23)31(38,17-26(39)40)29(42)36-18-20-3-5-21(6-4-20)27(34)35/h3-14,19,37H,15-18H2,1-2H3,(H3,34,35)(H,36,42)(H,39,40)/t19-,31+/m0/s1
InChIKeyGKOWIIRUIJGQRY-QPHCHLROSA-N
XLogP3.26
TPSA182.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.61
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 70066726
2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-3-phenyl-2-(2,2,2-trifluoroethylsulfonylamino)propanoyl]pyrrolidin-2-yl]acetic acid
CID 70257116
2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
CID 67689888
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 59922003
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
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CID 20684687
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826
(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-2-benzylsulfonyl-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
CID 90714644
(1S,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-[(2R)-3-cyclohexyl-2-hydroxypropanoyl]-2-azabicyclo[3.1.0]hexane-1-carboxamide
CID 20684588
N-[(4-carbamimidoylphenyl)methyl]-2-[1-[(2-chloro-6-methylphenyl)sulfonylamino]-4-methyl-6-oxo-2,3-dihydropyridin-5-yl]acetamide
CID 44555350
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
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CID 21131935

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid (CID 70065563) is 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)[C@@]2(CC(=O)O)N(C(=O)[C@H](C)NS(C)(=O)=O)CCC2(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is GKOWIIRUIJGQRY-QPHCHLROSA-N. The full InChI is InChI=1S/C31H33Cl2N5O6S/c1-19(37-45(2,43)44)28(41)38-16-15-30(22-7-11-24(32)12-8-22,23-9-13-25(33)14-10-23)31(38,17-26(39)40)29(42)36-18-20-3-5-21(6-4-20)27(34)35/h3-14,19,37H,15-18H2,1-2H3,(H3,34,35)(H,36,42)(H,39,40)/t19-,31+/m0/s1.
What are the key properties of 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid?
2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 674.61 g/mol, XLogP of 3.26, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-3,3-bis(4-chlorophenyl)-1-[(2S)-2-(methanesulfonamido)propanoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 70065563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).