(2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide

C31H37N9O4 — CID 57013269

IUPAC(2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide
SMILESCCCCc1nc2ccc(NC(=O)N(Cc3ccc(CNC(N)=O)cc3)[C@H](Cc3cccc(C(N)=NO)c3)C(N)=O)cc2[nH]1
InChIInChI=1S/C31H37N9O4/c1-2-3-7-27-37-24-13-12-23(16-25(24)38-27)36-31(43)40(18-20-10-8-19(9-11-20)17-35-30(34)42)26(29(33)41)15-21-5-4-6-22(14-21)28(32)39-44/h4-6,8-14,16,26,44H,2-3,7,15,17-18H2,1H3,(H2,32,39)(H2,33,41)(H,36,43)(H,37,38)(H3,34,35,42)/t26-/m1/s1
InChIKeyOAQSQMNWOTXHIL-AREMUKBSSA-N
MW599.70 g/mol
LogP3.30
Rot. Bonds13

About (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide

(2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide (PubChem CID 57013269) has the molecular formula C31H37N9O4 and a molecular weight of 599.70 g/mol. Its IUPAC name is (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide
PubChem CID57013269
Molecular FormulaC31H37N9O4
Molecular Weight599.70 g/mol
Exact Mass599.30
IUPAC Name(2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide
SMILESCCCCc1nc2ccc(NC(=O)N(Cc3ccc(CNC(N)=O)cc3)[C@H](Cc3cccc(C(N)=NO)c3)C(N)=O)cc2[nH]1
InChIInChI=1S/C31H37N9O4/c1-2-3-7-27-37-24-13-12-23(16-25(24)38-27)36-31(43)40(18-20-10-8-19(9-11-20)17-35-30(34)42)26(29(33)41)15-21-5-4-6-22(14-21)28(32)39-44/h4-6,8-14,16,26,44H,2-3,7,15,17-18H2,1H3,(H2,32,39)(H2,33,41)(H,36,43)(H,37,38)(H3,34,35,42)/t26-/m1/s1
InChIKeyOAQSQMNWOTXHIL-AREMUKBSSA-N
XLogP3.30
TPSA217.84 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.70
LogP ≤ 53.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-{2-[isopropyl(methyl)amino]-1H-benzimidazol-6-yl}-3-[4-(trifluoromethyl)phenyl]propanamide
CID 10024171
(2S)-N-[1-(1H-1,3-benzodiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646599
N-[2-[cyclopropyl(methyl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143494
N-[2-[cyclopentyl(methyl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143495
N-[2-[cyclohexyl(methyl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143496
N-[2-[(1-acetylpyrrolidin-3-yl)-methylamino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143498
N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143499
N-[2-[cyclohexyl(ethyl)amino]-3H-benzimidazol-5-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 44143500
3-iodanyl-4-methyl-~{N}-[2-(piperidin-1-ylmethyl)-3~{H}-benzimidazol-5-yl]benzamide
CID 134828612
N-[4-[6-(adamantane-1-carbonylamino)-1H-benzimidazol-2-yl]phenyl]adamantane-1-carboxamide
CID 10120002
{4-Amino-3-[6-(4-methylpiperazinyl)benzimidazol-2-yl]-2-oxo(6-hydroquinolyl)}-N-benzylcarboxamide
CID 135926090
(2S)-N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-2-{4-[(5S)-1,1,3-trioxo-1$l^{6},2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide
CID 11693218

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide (CID 57013269) is (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide is CCCCc1nc2ccc(NC(=O)N(Cc3ccc(CNC(N)=O)cc3)[C@H](Cc3cccc(C(N)=NO)c3)C(N)=O)cc2[nH]1.
What is the InChIKey of (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide?
The InChIKey is OAQSQMNWOTXHIL-AREMUKBSSA-N. The full InChI is InChI=1S/C31H37N9O4/c1-2-3-7-27-37-24-13-12-23(16-25(24)38-27)36-31(43)40(18-20-10-8-19(9-11-20)17-35-30(34)42)26(29(33)41)15-21-5-4-6-22(14-21)28(32)39-44/h4-6,8-14,16,26,44H,2-3,7,15,17-18H2,1H3,(H2,32,39)(H2,33,41)(H,36,43)(H,37,38)(H3,34,35,42)/t26-/m1/s1.
What are the key properties of (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide?
(2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide has a molecular weight of 599.70 g/mol, XLogP of 3.30, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoyl-[[4-[(carbamoylamino)methyl]phenyl]methyl]amino]-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanamide is sourced from PubChem (CID 57013269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).