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

C43H54N10O8 — CID 145422727

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,5-naphthyridine-3-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)c2cnc3cccnc3c2)C1
InChIInChI=1S/C43H54N10O8/c1-43(2,60)36-24-48-51-53(36)30-22-35(40(57)49-32(37(54)38(44)55)16-9-10-18-46-42(59)61-26-28-14-7-4-8-15-28)52(25-30)41(58)34(20-27-12-5-3-6-13-27)50-39(56)29-21-33-31(47-23-29)17-11-19-45-33/h4,7-8,11,14-15,17,19,21,23-24,27,30,32,34-35,60H,3,5-6,9-10,12-13,16,18,20,22,25-26H2,1-2H3,(H2,44,55)(H,46,59)(H,49,57)(H,50,56)/t30-,32?,34+,35-/m0/s1
InChIKeyWMWFJGSMMAZCAH-FAGXARIMSA-N
MW838.97 g/mol
LogP3.00
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,5-naphthyridine-3-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-(1,5-naphthyridine-3-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422727) has the molecular formula C43H54N10O8 and a molecular weight of 838.97 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,5-naphthyridine-3-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-(1,5-naphthyridine-3-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422727
Molecular FormulaC43H54N10O8
Molecular Weight838.97 g/mol
Exact Mass838.41
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,5-naphthyridine-3-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)c2cnc3cccnc3c2)C1
InChIInChI=1S/C43H54N10O8/c1-43(2,60)36-24-48-51-53(36)30-22-35(40(57)49-32(37(54)38(44)55)16-9-10-18-46-42(59)61-26-28-14-7-4-8-15-28)52(25-30)41(58)34(20-27-12-5-3-6-13-27)50-39(56)29-21-33-31(47-23-29)17-11-19-45-33/h4,7-8,11,14-15,17,19,21,23-24,27,30,32,34-35,60H,3,5-6,9-10,12-13,16,18,20,22,25-26H2,1-2H3,(H2,44,55)(H,46,59)(H,49,57)(H,50,56)/t30-,32?,34+,35-/m0/s1
InChIKeyWMWFJGSMMAZCAH-FAGXARIMSA-N
XLogP3.00
TPSA253.72 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.97
LogP ≤ 53.00
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-(1,5-naphthyridine-3-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-(1,5-naphthyridine-3-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-(1,5-naphthyridine-3-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422727) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,5-naphthyridine-3-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-(1,5-naphthyridine-3-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-(1,5-naphthyridine-3-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)c2cnc3cccnc3c2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,5-naphthyridine-3-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is WMWFJGSMMAZCAH-FAGXARIMSA-N. The full InChI is InChI=1S/C43H54N10O8/c1-43(2,60)36-24-48-51-53(36)30-22-35(40(57)49-32(37(54)38(44)55)16-9-10-18-46-42(59)61-26-28-14-7-4-8-15-28)52(25-30)41(58)34(20-27-12-5-3-6-13-27)50-39(56)29-21-33-31(47-23-29)17-11-19-45-33/h4,7-8,11,14-15,17,19,21,23-24,27,30,32,34-35,60H,3,5-6,9-10,12-13,16,18,20,22,25-26H2,1-2H3,(H2,44,55)(H,46,59)(H,49,57)(H,50,56)/t30-,32?,34+,35-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(1,5-naphthyridine-3-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-(1,5-naphthyridine-3-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 838.97 g/mol, XLogP of 3.00, 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-(1,5-naphthyridine-3-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).