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

C42H52N8O8 — CID 145422562

IUPACbenzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CNC(=O)OCc2ccccc2)C(O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C42H52N8O8/c1-42(2,57)35-23-45-48-50(35)31-21-34(39(54)47-33(36(51)37(43)52)22-44-41(56)58-25-27-13-7-4-8-14-27)49(24-31)40(55)32(19-26-11-5-3-6-12-26)46-38(53)30-18-17-28-15-9-10-16-29(28)20-30/h4,7-10,13-18,20,23,26,31-34,36,51,57H,3,5-6,11-12,19,21-22,24-25H2,1-2H3,(H2,43,52)(H,44,56)(H,46,53)(H,47,54)/t31-,32+,33?,34-,36?/m0/s1
InChIKeyIJLKDNZSHOJVPO-YJDXIUAVSA-N
MW796.93 g/mol
LogP2.83
Rot. Bonds15

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

benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate (PubChem CID 145422562) has the molecular formula C42H52N8O8 and a molecular weight of 796.93 g/mol. Its IUPAC name is benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate
PubChem CID145422562
Molecular FormulaC42H52N8O8
Molecular Weight796.93 g/mol
Exact Mass796.39
IUPAC Namebenzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate
SMILESCC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CNC(=O)OCc2ccccc2)C(O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1
InChIInChI=1S/C42H52N8O8/c1-42(2,57)35-23-45-48-50(35)31-21-34(39(54)47-33(36(51)37(43)52)22-44-41(56)58-25-27-13-7-4-8-14-27)49(24-31)40(55)32(19-26-11-5-3-6-12-26)46-38(53)30-18-17-28-15-9-10-16-29(28)20-30/h4,7-10,13-18,20,23,26,31-34,36,51,57H,3,5-6,11-12,19,21-22,24-25H2,1-2H3,(H2,43,52)(H,44,56)(H,46,53)(H,47,54)/t31-,32+,33?,34-,36?/m0/s1
InChIKeyIJLKDNZSHOJVPO-YJDXIUAVSA-N
XLogP2.83
TPSA231.10 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.93
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate (CID 145422562) is benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate is CC(C)(O)c1cnnn1[C@H]1C[C@@H](C(=O)NC(CNC(=O)OCc2ccccc2)C(O)C(N)=O)N(C(=O)[C@@H](CC2CCCCC2)NC(=O)c2ccc3ccccc3c2)C1.
What is the InChIKey of benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate?
The InChIKey is IJLKDNZSHOJVPO-YJDXIUAVSA-N. The full InChI is InChI=1S/C42H52N8O8/c1-42(2,57)35-23-45-48-50(35)31-21-34(39(54)47-33(36(51)37(43)52)22-44-41(56)58-25-27-13-7-4-8-14-27)49(24-31)40(55)32(19-26-11-5-3-6-12-26)46-38(53)30-18-17-28-15-9-10-16-29(28)20-30/h4,7-10,13-18,20,23,26,31-34,36,51,57H,3,5-6,11-12,19,21-22,24-25H2,1-2H3,(H2,43,52)(H,44,56)(H,46,53)(H,47,54)/t31-,32+,33?,34-,36?/m0/s1.
What are the key properties of benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate?
benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate has a molecular weight of 796.93 g/mol, XLogP of 2.83, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-amino-2-[[(2S,4S)-1-[(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoyl]-4-[5-(2-hydroxypropan-2-yl)triazol-1-yl]pyrrolidine-2-carbonyl]amino]-3-hydroxy-4-oxobutyl]carbamate is sourced from PubChem (CID 145422562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).