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

C42H54F2N8O10S — CID 145422581

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]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)c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C42H54F2N8O10S/c1-42(2,59)34-23-47-50-52(34)29-22-33(38(56)48-31(35(53)36(45)54)15-9-10-20-46-41(58)62-25-27-13-7-4-8-14-27)51(24-29)39(57)32(21-26-11-5-3-6-12-26)49-37(55)28-16-18-30(19-17-28)63(60,61)40(43)44/h4,7-8,13-14,16-19,23,26,29,31-33,40,59H,3,5-6,9-12,15,20-22,24-25H2,1-2H3,(H2,45,54)(H,46,58)(H,48,56)(H,49,55)/t29-,31?,32+,33-/m0/s1
InChIKeyNKXFRCCKYOUYFF-JIWWRKQDSA-N
MW901.00 g/mol
LogP3.05
Rot. Bonds20

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]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-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422581) has the molecular formula C42H54F2N8O10S and a molecular weight of 901.00 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]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-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422581
Molecular FormulaC42H54F2N8O10S
Molecular Weight901.00 g/mol
Exact Mass900.37
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]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)c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C42H54F2N8O10S/c1-42(2,59)34-23-47-50-52(34)29-22-33(38(56)48-31(35(53)36(45)54)15-9-10-20-46-41(58)62-25-27-13-7-4-8-14-27)51(24-29)39(57)32(21-26-11-5-3-6-12-26)49-37(55)28-16-18-30(19-17-28)63(60,61)40(43)44/h4,7-8,13-14,16-19,23,26,29,31-33,40,59H,3,5-6,9-12,15,20-22,24-25H2,1-2H3,(H2,45,54)(H,46,58)(H,48,56)(H,49,55)/t29-,31?,32+,33-/m0/s1
InChIKeyNKXFRCCKYOUYFF-JIWWRKQDSA-N
XLogP3.05
TPSA262.08 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.00
LogP ≤ 53.05
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-[[4-(difluoromethylsulfonyl)benzoyl]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-[[4-(difluoromethylsulfonyl)benzoyl]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-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422581) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]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-[[4-(difluoromethylsulfonyl)benzoyl]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-[[4-(difluoromethylsulfonyl)benzoyl]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)c2ccc(S(=O)(=O)C(F)F)cc2)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is NKXFRCCKYOUYFF-JIWWRKQDSA-N. The full InChI is InChI=1S/C42H54F2N8O10S/c1-42(2,59)34-23-47-50-52(34)29-22-33(38(56)48-31(35(53)36(45)54)15-9-10-20-46-41(58)62-25-27-13-7-4-8-14-27)51(24-29)39(57)32(21-26-11-5-3-6-12-26)49-37(55)28-16-18-30(19-17-28)63(60,61)40(43)44/h4,7-8,13-14,16-19,23,26,29,31-33,40,59H,3,5-6,9-12,15,20-22,24-25H2,1-2H3,(H2,45,54)(H,46,58)(H,48,56)(H,49,55)/t29-,31?,32+,33-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[[4-(difluoromethylsulfonyl)benzoyl]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-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 901.00 g/mol, XLogP of 3.05, 20 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-[[4-(difluoromethylsulfonyl)benzoyl]amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).