benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

C42H54N10O8 — CID 145422650

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3nccn3c2)C1
InChIInChI=1S/C42H54N10O8/c1-42(2,59)34-23-46-49-52(34)30-22-33(39(56)47-31(36(53)37(43)54)15-9-10-18-45-41(58)60-26-28-13-7-4-8-14-28)51(25-30)40(57)32(21-27-11-5-3-6-12-27)48-38(55)29-16-17-35-44-19-20-50(35)24-29/h4,7-8,13-14,16-17,19-20,23-24,27,30-33,59H,3,5-6,9-12,15,18,21-22,25-26H2,1-2H3,(H2,43,54)(H,45,58)(H,47,56)(H,48,55)/t30-,31?,32+,33-/m0/s1
InChIKeyZSYUFRKFSXREMB-KZRJWHRGSA-N
MW826.96 g/mol
LogP2.70
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate

benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422650) has the molecular formula C42H54N10O8 and a molecular weight of 826.96 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422650
Molecular FormulaC42H54N10O8
Molecular Weight826.96 g/mol
Exact Mass826.41
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3nccn3c2)C1
InChIInChI=1S/C42H54N10O8/c1-42(2,59)34-23-46-49-52(34)30-22-33(39(56)47-31(36(53)37(43)54)15-9-10-18-45-41(58)60-26-28-13-7-4-8-14-28)51(25-30)40(57)32(21-27-11-5-3-6-12-27)48-38(55)29-16-17-35-44-19-20-50(35)24-29/h4,7-8,13-14,16-17,19-20,23-24,27,30-33,59H,3,5-6,9-12,15,18,21-22,25-26H2,1-2H3,(H2,43,54)(H,45,58)(H,47,56)(H,48,55)/t30-,31?,32+,33-/m0/s1
InChIKeyZSYUFRKFSXREMB-KZRJWHRGSA-N
XLogP2.70
TPSA245.24 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.96
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422650) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate.
What is the SMILES notation for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The canonical SMILES for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3nccn3c2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is ZSYUFRKFSXREMB-KZRJWHRGSA-N. The full InChI is InChI=1S/C42H54N10O8/c1-42(2,59)34-23-46-49-52(34)30-22-33(39(56)47-31(36(53)37(43)54)15-9-10-18-45-41(58)60-26-28-13-7-4-8-14-28)51(25-30)40(57)32(21-27-11-5-3-6-12-27)48-38(55)29-16-17-35-44-19-20-50(35)24-29/h4,7-8,13-14,16-17,19-20,23-24,27,30-33,59H,3,5-6,9-12,15,18,21-22,25-26H2,1-2H3,(H2,43,54)(H,45,58)(H,47,56)(H,48,55)/t30-,31?,32+,33-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 826.96 g/mol, XLogP of 2.70, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(imidazo[1,2-a]pyridine-6-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).