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

C39H54N10O8 — CID 145422594

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCn1cnc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C(C)(C)O)C[C@H]2C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C39H54N10O8/c1-39(2,56)32-20-43-46-49(32)27-19-31(48(21-27)37(54)29(18-25-12-6-4-7-13-25)45-35(52)30-22-47(3)24-42-30)36(53)44-28(33(50)34(40)51)16-10-11-17-41-38(55)57-23-26-14-8-5-9-15-26/h5,8-9,14-15,20,22,24-25,27-29,31,56H,4,6-7,10-13,16-19,21,23H2,1-3H3,(H2,40,51)(H,41,55)(H,44,53)(H,45,52)/t27-,28?,29+,31-/m0/s1
InChIKeyBFHKFIGUOWYAFE-XIGLZYKVSA-N
MW790.92 g/mol
LogP1.79
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methylimidazole-4-carbonyl)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-[(1-methylimidazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422594) has the molecular formula C39H54N10O8 and a molecular weight of 790.92 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methylimidazole-4-carbonyl)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-[(1-methylimidazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422594
Molecular FormulaC39H54N10O8
Molecular Weight790.92 g/mol
Exact Mass790.41
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCn1cnc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C(C)(C)O)C[C@H]2C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)c1
InChIInChI=1S/C39H54N10O8/c1-39(2,56)32-20-43-46-49(32)27-19-31(48(21-27)37(54)29(18-25-12-6-4-7-13-25)45-35(52)30-22-47(3)24-42-30)36(53)44-28(33(50)34(40)51)16-10-11-17-41-38(55)57-23-26-14-8-5-9-15-26/h5,8-9,14-15,20,22,24-25,27-29,31,56H,4,6-7,10-13,16-19,21,23H2,1-3H3,(H2,40,51)(H,41,55)(H,44,53)(H,45,52)/t27-,28?,29+,31-/m0/s1
InChIKeyBFHKFIGUOWYAFE-XIGLZYKVSA-N
XLogP1.79
TPSA245.76 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.92
LogP ≤ 51.79
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-methylimidazole-4-carbonyl)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-[(1-methylimidazole-4-carbonyl)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-[(1-methylimidazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422594) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methylimidazole-4-carbonyl)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-[(1-methylimidazole-4-carbonyl)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-[(1-methylimidazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is Cn1cnc(C(=O)N[C@H](CC2CCCCC2)C(=O)N2C[C@@H](n3nncc3C(C)(C)O)C[C@H]2C(=O)NC(CCCCNC(=O)OCc2ccccc2)C(=O)C(N)=O)c1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methylimidazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is BFHKFIGUOWYAFE-XIGLZYKVSA-N. The full InChI is InChI=1S/C39H54N10O8/c1-39(2,56)32-20-43-46-49(32)27-19-31(48(21-27)37(54)29(18-25-12-6-4-7-13-25)45-35(52)30-22-47(3)24-42-30)36(53)44-28(33(50)34(40)51)16-10-11-17-41-38(55)57-23-26-14-8-5-9-15-26/h5,8-9,14-15,20,22,24-25,27-29,31,56H,4,6-7,10-13,16-19,21,23H2,1-3H3,(H2,40,51)(H,41,55)(H,44,53)(H,45,52)/t27-,28?,29+,31-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methylimidazole-4-carbonyl)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-[(1-methylimidazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 790.92 g/mol, XLogP of 1.79, 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-methylimidazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).