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

C42H54N10O8 — CID 145422647

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1H-pyrrolo[3,2-c]pyridine-2-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)c2cc3cnccc3[nH]2)C1
InChIInChI=1S/C42H54N10O8/c1-42(2,59)35-23-46-50-52(35)29-21-34(39(56)48-31(36(53)37(43)54)15-9-10-17-45-41(58)60-25-27-13-7-4-8-14-27)51(24-29)40(57)33(19-26-11-5-3-6-12-26)49-38(55)32-20-28-22-44-18-16-30(28)47-32/h4,7-8,13-14,16,18,20,22-23,26,29,31,33-34,47,59H,3,5-6,9-12,15,17,19,21,24-25H2,1-2H3,(H2,43,54)(H,45,58)(H,48,56)(H,49,55)/t29-,31?,33+,34-/m0/s1
InChIKeyQRAGWFVJARRVTD-SLNZTNMWSA-N
MW826.96 g/mol
LogP2.93
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1H-pyrrolo[3,2-c]pyridine-2-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-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422647) 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-(1H-pyrrolo[3,2-c]pyridine-2-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-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422647
Molecular FormulaC42H54N10O8
Molecular Weight826.96 g/mol
Exact Mass826.41
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1H-pyrrolo[3,2-c]pyridine-2-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)c2cc3cnccc3[nH]2)C1
InChIInChI=1S/C42H54N10O8/c1-42(2,59)35-23-46-50-52(35)29-21-34(39(56)48-31(36(53)37(43)54)15-9-10-17-45-41(58)60-25-27-13-7-4-8-14-27)51(24-29)40(57)33(19-26-11-5-3-6-12-26)49-38(55)32-20-28-22-44-18-16-30(28)47-32/h4,7-8,13-14,16,18,20,22-23,26,29,31,33-34,47,59H,3,5-6,9-12,15,17,19,21,24-25H2,1-2H3,(H2,43,54)(H,45,58)(H,48,56)(H,49,55)/t29-,31?,33+,34-/m0/s1
InChIKeyQRAGWFVJARRVTD-SLNZTNMWSA-N
XLogP2.93
TPSA256.62 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.96
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-(1H-pyrrolo[3,2-c]pyridine-2-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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Related Compounds

LU-Mono-WK
CID 16066583
LU-Mono-WS
CID 16066659
US11377439, Example 25
CID 141725645
US11377439, Example 24
CID 141725670
US10730832, Example 97
CID 145422561
US10730832, Example 95
CID 145422567
US10730832, Example 96
CID 145422569
US10730832, Example 90
CID 145422584
US10730832, Example 111
CID 145422612
US10730832, Example 49
CID 145422614
US10730832, Example 93
CID 145422634
US10730832, Example 94
CID 145422639

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1H-pyrrolo[3,2-c]pyridine-2-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-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422647) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1H-pyrrolo[3,2-c]pyridine-2-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-(1H-pyrrolo[3,2-c]pyridine-2-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-(1H-pyrrolo[3,2-c]pyridine-2-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)c2cc3cnccc3[nH]2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is QRAGWFVJARRVTD-SLNZTNMWSA-N. The full InChI is InChI=1S/C42H54N10O8/c1-42(2,59)35-23-46-50-52(35)29-21-34(39(56)48-31(36(53)37(43)54)15-9-10-17-45-41(58)60-25-27-13-7-4-8-14-27)51(24-29)40(57)33(19-26-11-5-3-6-12-26)49-38(55)32-20-28-22-44-18-16-30(28)47-32/h4,7-8,13-14,16,18,20,22-23,26,29,31,33-34,47,59H,3,5-6,9-12,15,17,19,21,24-25H2,1-2H3,(H2,43,54)(H,45,58)(H,48,56)(H,49,55)/t29-,31?,33+,34-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1H-pyrrolo[3,2-c]pyridine-2-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-(1H-pyrrolo[3,2-c]pyridine-2-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 2.93, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1H-pyrrolo[3,2-c]pyridine-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).