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

C41H53FN8O8 — CID 145422568

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(2-fluorobenzoyl)amino]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)c2ccccc2F)C1
InChIInChI=1S/C41H53FN8O8/c1-41(2,57)34-23-45-48-50(34)28-22-33(38(54)46-31(35(51)36(43)52)19-11-12-20-44-40(56)58-25-27-15-7-4-8-16-27)49(24-28)39(55)32(21-26-13-5-3-6-14-26)47-37(53)29-17-9-10-18-30(29)42/h4,7-10,15-18,23,26,28,31-33,57H,3,5-6,11-14,19-22,24-25H2,1-2H3,(H2,43,52)(H,44,56)(H,46,54)(H,47,53)/t28-,31?,32+,33-/m0/s1
InChIKeyDUIPRMAFYCUEPD-HRDBRWCRSA-N
MW804.92 g/mol
LogP3.19
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(2-fluorobenzoyl)amino]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-[(2-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422568) has the molecular formula C41H53FN8O8 and a molecular weight of 804.92 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(2-fluorobenzoyl)amino]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-[(2-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422568
Molecular FormulaC41H53FN8O8
Molecular Weight804.92 g/mol
Exact Mass804.40
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(2-fluorobenzoyl)amino]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)c2ccccc2F)C1
InChIInChI=1S/C41H53FN8O8/c1-41(2,57)34-23-45-48-50(34)28-22-33(38(54)46-31(35(51)36(43)52)19-11-12-20-44-40(56)58-25-27-15-7-4-8-16-27)49(24-28)39(55)32(21-26-13-5-3-6-14-26)47-37(53)29-17-9-10-18-30(29)42/h4,7-10,15-18,23,26,28,31-33,57H,3,5-6,11-14,19-22,24-25H2,1-2H3,(H2,43,52)(H,44,56)(H,46,54)(H,47,53)/t28-,31?,32+,33-/m0/s1
InChIKeyDUIPRMAFYCUEPD-HRDBRWCRSA-N
XLogP3.19
TPSA227.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.92
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-[(2-fluorobenzoyl)amino]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-[(2-fluorobenzoyl)amino]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-[(2-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422568) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(2-fluorobenzoyl)amino]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-[(2-fluorobenzoyl)amino]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-[(2-fluorobenzoyl)amino]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)c2ccccc2F)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(2-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is DUIPRMAFYCUEPD-HRDBRWCRSA-N. The full InChI is InChI=1S/C41H53FN8O8/c1-41(2,57)34-23-45-48-50(34)28-22-33(38(54)46-31(35(51)36(43)52)19-11-12-20-44-40(56)58-25-27-15-7-4-8-16-27)49(24-28)39(55)32(21-26-13-5-3-6-14-26)47-37(53)29-17-9-10-18-30(29)42/h4,7-10,15-18,23,26,28,31-33,57H,3,5-6,11-14,19-22,24-25H2,1-2H3,(H2,43,52)(H,44,56)(H,46,54)(H,47,53)/t28-,31?,32+,33-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(2-fluorobenzoyl)amino]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-[(2-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 804.92 g/mol, XLogP of 3.19, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(2-fluorobenzoyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).