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

C45H56N8O8 — CID 145422587

IUPACbenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-1-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)c2cccc3ccccc23)C1
InChIInChI=1S/C45H56N8O8/c1-45(2,60)38-26-48-51-53(38)32-25-37(42(57)49-35(39(54)40(46)55)22-11-12-23-47-44(59)61-28-30-16-7-4-8-17-30)52(27-32)43(58)36(24-29-14-5-3-6-15-29)50-41(56)34-21-13-19-31-18-9-10-20-33(31)34/h4,7-10,13,16-21,26,29,32,35-37,60H,3,5-6,11-12,14-15,22-25,27-28H2,1-2H3,(H2,46,55)(H,47,59)(H,49,57)(H,50,56)/t32-,35?,36+,37-/m0/s1
InChIKeyLOCGJHDJNKVPKO-GMCVNHPYSA-N
MW836.99 g/mol
LogP4.21
Rot. Bonds18

About benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-1-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-(naphthalene-1-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (PubChem CID 145422587) has the molecular formula C45H56N8O8 and a molecular weight of 836.99 g/mol. Its IUPAC name is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-1-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-(naphthalene-1-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate
PubChem CID145422587
Molecular FormulaC45H56N8O8
Molecular Weight836.99 g/mol
Exact Mass836.42
IUPAC Namebenzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-1-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)c2cccc3ccccc23)C1
InChIInChI=1S/C45H56N8O8/c1-45(2,60)38-26-48-51-53(38)32-25-37(42(57)49-35(39(54)40(46)55)22-11-12-23-47-44(59)61-28-30-16-7-4-8-17-30)52(27-32)43(58)36(24-29-14-5-3-6-15-29)50-41(56)34-21-13-19-31-18-9-10-20-33(31)34/h4,7-10,13,16-21,26,29,32,35-37,60H,3,5-6,11-12,14-15,22-25,27-28H2,1-2H3,(H2,46,55)(H,47,59)(H,49,57)(H,50,56)/t32-,35?,36+,37-/m0/s1
InChIKeyLOCGJHDJNKVPKO-GMCVNHPYSA-N
XLogP4.21
TPSA227.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.99
LogP ≤ 54.21
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-(naphthalene-1-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-(naphthalene-1-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-(naphthalene-1-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate (CID 145422587) is benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-1-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-(naphthalene-1-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-(naphthalene-1-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)c2cccc3ccccc23)C1.
What is the InChIKey of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-1-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate?
The InChIKey is LOCGJHDJNKVPKO-GMCVNHPYSA-N. The full InChI is InChI=1S/C45H56N8O8/c1-45(2,60)38-26-48-51-53(38)32-25-37(42(57)49-35(39(54)40(46)55)22-11-12-23-47-44(59)61-28-30-16-7-4-8-17-30)52(27-32)43(58)36(24-29-14-5-3-6-15-29)50-41(56)34-21-13-19-31-18-9-10-20-33(31)34/h4,7-10,13,16-21,26,29,32,35-37,60H,3,5-6,11-12,14-15,22-25,27-28H2,1-2H3,(H2,46,55)(H,47,59)(H,49,57)(H,50,56)/t32-,35?,36+,37-/m0/s1.
What are the key properties of benzyl N-[7-amino-5-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-1-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-(naphthalene-1-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate has a molecular weight of 836.99 g/mol, XLogP of 4.21, 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-(naphthalene-1-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-6,7-dioxoheptyl]carbamate is sourced from PubChem (CID 145422587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).