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

C38H53N11O8 — CID 145422612

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methyltriazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCn1cc(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)nn1
InChIInChI=1S/C38H53N11O8/c1-38(2,56)31-20-41-45-49(31)26-19-30(48(21-26)36(54)28(18-24-12-6-4-7-13-24)43-34(52)29-22-47(3)46-44-29)35(53)42-27(32(50)33(39)51)16-10-11-17-40-37(55)57-23-25-14-8-5-9-15-25/h5,8-9,14-15,20,22,24,26-28,30,56H,4,6-7,10-13,16-19,21,23H2,1-3H3,(H2,39,51)(H,40,55)(H,42,53)(H,43,52)/t26-,27?,28+,30-/m0/s1
InChIKeyIFHARPHXRMJTLY-UMSWYHTMSA-N
MW791.91 g/mol
LogP1.18
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methyltriazole-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-methyltriazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422612) has the molecular formula C38H53N11O8 and a molecular weight of 791.91 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methyltriazole-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-methyltriazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422612
Molecular FormulaC38H53N11O8
Molecular Weight791.91 g/mol
Exact Mass791.41
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methyltriazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
SMILESCn1cc(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)nn1
InChIInChI=1S/C38H53N11O8/c1-38(2,56)31-20-41-45-49(31)26-19-30(48(21-26)36(54)28(18-24-12-6-4-7-13-24)43-34(52)29-22-47(3)46-44-29)35(53)42-27(32(50)33(39)51)16-10-11-17-40-37(55)57-23-25-14-8-5-9-15-25/h5,8-9,14-15,20,22,24,26-28,30,56H,4,6-7,10-13,16-19,21,23H2,1-3H3,(H2,39,51)(H,40,55)(H,42,53)(H,43,52)/t26-,27?,28+,30-/m0/s1
InChIKeyIFHARPHXRMJTLY-UMSWYHTMSA-N
XLogP1.18
TPSA258.65 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.91
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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-methyltriazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methyltriazole-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-methyltriazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422612) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methyltriazole-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-methyltriazole-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-methyltriazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is Cn1cc(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)nn1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methyltriazole-4-carbonyl)amino]propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is IFHARPHXRMJTLY-UMSWYHTMSA-N. The full InChI is InChI=1S/C38H53N11O8/c1-38(2,56)31-20-41-45-49(31)26-19-30(48(21-26)36(54)28(18-24-12-6-4-7-13-24)43-34(52)29-22-47(3)46-44-29)35(53)42-27(32(50)33(39)51)16-10-11-17-40-37(55)57-23-25-14-8-5-9-15-25/h5,8-9,14-15,20,22,24,26-28,30,56H,4,6-7,10-13,16-19,21,23H2,1-3H3,(H2,39,51)(H,40,55)(H,42,53)(H,43,52)/t26-,27?,28+,30-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-[(1-methyltriazole-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-methyltriazole-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 791.91 g/mol, XLogP of 1.18, 18 rotatable bonds, 5 hydrogen bond donors, and 14 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-methyltriazole-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 145422612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).