[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid

C29H34ClN7O5S — CID 130194159

IUPAC[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N2C[C@@H](C3CCN(S(C)(=O)=O)CC3)C[C@H]2c2nc(-c3ccc(N(C)C(=O)O)cc3)c(Cl)[nH]2)cc1
InChIInChI=1S/C29H34ClN7O5S/c1-35(29(39)40)22-9-7-18(8-10-22)24-25(30)34-27(33-24)23-15-21(17-11-13-36(14-12-17)43(2,41)42)16-37(23)28(38)20-5-3-19(4-6-20)26(31)32/h3-10,17,21,23H,11-16H2,1-2H3,(H3,31,32)(H,33,34)(H,39,40)/t21-,23-/m0/s1
InChIKeyOTADDESICFUKBO-GMAHTHKFSA-N
MW628.16 g/mol
LogP4.00
Rot. Bonds7

About [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid

[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid (PubChem CID 130194159) has the molecular formula C29H34ClN7O5S and a molecular weight of 628.16 g/mol. Its IUPAC name is [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
PubChem CID130194159
Molecular FormulaC29H34ClN7O5S
Molecular Weight628.16 g/mol
Exact Mass627.20
IUPAC Name[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)N2C[C@@H](C3CCN(S(C)(=O)=O)CC3)C[C@H]2c2nc(-c3ccc(N(C)C(=O)O)cc3)c(Cl)[nH]2)cc1
InChIInChI=1S/C29H34ClN7O5S/c1-35(29(39)40)22-9-7-18(8-10-22)24-25(30)34-27(33-24)23-15-21(17-11-13-36(14-12-17)43(2,41)42)16-37(23)28(38)20-5-3-19(4-6-20)26(31)32/h3-10,17,21,23H,11-16H2,1-2H3,(H3,31,32)(H,33,34)(H,39,40)/t21-,23-/m0/s1
InChIKeyOTADDESICFUKBO-GMAHTHKFSA-N
XLogP4.00
TPSA176.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.16
LogP ≤ 54.00
H-Bond Donors ≤ 54
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

[4-[5-chloro-2-[(2S,4R)-1-[4-(diaminomethylideneamino)benzoyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl] carbamate
CID 122453063
[4-[2-[(2S,4R)-1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamic acid
CID 118107700
[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl] carbamate
CID 122453080
methyl N-[4-[2-[1-(1-carbamimidoylpiperidine-4-carbonyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 156758096
methyl N-[4-[2-[(4R)-1-[4-(aminomethyl)cyclohexanecarbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 130216669
methyl N-[4-[2-[(2S,4R)-1-[4-(aminomethyl)piperidine-1-carbonyl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 172825904
4-[2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carbonyl]benzenecarboximidamide
CID 118122156
acetic acid;4-(4-methylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 162310862
methyl N-[4-[5-chloro-2-[(2S,4R)-4-(1-methylsulfonylpiperidin-4-yl)-1-[(4-sulfanylphenyl)methyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]carbamate;bis(2,2,2-trifluoroacetic acid)
CID 159139486
3-[5-chloro-2-(4-ethyltriazol-1-yl)phenyl]-1-[2-[5-chloro-4-[4-[[hydroxy(methoxy)methyl]amino]phenyl]-1H-imidazol-2-yl]-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 123309620
N-(4-carbamimidoylphenyl)-N,4-dimethylpiperidine-1-carboxamide
CID 79163158
tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 123823421

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid (CID 130194159) is [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid is [H]/N=C(\N)c1ccc(C(=O)N2C[C@@H](C3CCN(S(C)(=O)=O)CC3)C[C@H]2c2nc(-c3ccc(N(C)C(=O)O)cc3)c(Cl)[nH]2)cc1.
What is the InChIKey of [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid?
The InChIKey is OTADDESICFUKBO-GMAHTHKFSA-N. The full InChI is InChI=1S/C29H34ClN7O5S/c1-35(29(39)40)22-9-7-18(8-10-22)24-25(30)34-27(33-24)23-15-21(17-11-13-36(14-12-17)43(2,41)42)16-37(23)28(38)20-5-3-19(4-6-20)26(31)32/h3-10,17,21,23H,11-16H2,1-2H3,(H3,31,32)(H,33,34)(H,39,40)/t21-,23-/m0/s1.
What are the key properties of [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid?
[4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid has a molecular weight of 628.16 g/mol, XLogP of 4.00, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,4R)-1-(4-carbamimidoylbenzoyl)-4-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-2-yl]-5-chloro-1H-imidazol-4-yl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 130194159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).