benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C42H50N4O7 — CID 5327577

IUPACbenzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OC)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C42H50N4O7/c1-4-27(2)36(46-42(51)53-26-30-15-9-6-10-16-30)40(49)44-34(23-28-13-7-5-8-14-28)39(48)38(43-25-29-19-21-32(52-3)22-20-29)41(50)45-37-33-18-12-11-17-31(33)24-35(37)47/h5-22,27,34-39,43,47-48H,4,23-26H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)/t27?,34-,35+,36?,37-,38+,39+/m0/s1
InChIKeyNFVMZTGQYWKGPM-CWLRSQRRSA-N
MW722.88 g/mol
LogP4.36
Rot. Bonds17

About benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 5327577) has the molecular formula C42H50N4O7 and a molecular weight of 722.88 g/mol. Its IUPAC name is benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID5327577
Molecular FormulaC42H50N4O7
Molecular Weight722.88 g/mol
Exact Mass722.37
IUPAC Namebenzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OC)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C42H50N4O7/c1-4-27(2)36(46-42(51)53-26-30-15-9-6-10-16-30)40(49)44-34(23-28-13-7-5-8-14-28)39(48)38(43-25-29-19-21-32(52-3)22-20-29)41(50)45-37-33-18-12-11-17-31(33)24-35(37)47/h5-22,27,34-39,43,47-48H,4,23-26H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)/t27?,34-,35+,36?,37-,38+,39+/m0/s1
InChIKeyNFVMZTGQYWKGPM-CWLRSQRRSA-N
XLogP4.36
TPSA158.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.88
LogP ≤ 54.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]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-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 5327577) is benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OC)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NFVMZTGQYWKGPM-CWLRSQRRSA-N. The full InChI is InChI=1S/C42H50N4O7/c1-4-27(2)36(46-42(51)53-26-30-15-9-6-10-16-30)40(49)44-34(23-28-13-7-5-8-14-28)39(48)38(43-25-29-19-21-32(52-3)22-20-29)41(50)45-37-33-18-12-11-17-31(33)24-35(37)47/h5-22,27,34-39,43,47-48H,4,23-26H2,1-3H3,(H,44,49)(H,45,50)(H,46,51)/t27?,34-,35+,36?,37-,38+,39+/m0/s1.
What are the key properties of benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 722.88 g/mol, XLogP of 4.36, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 5327577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).