benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C38H52N4O5 — CID 15522192

IUPACbenzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@](C)(C(=O)N(C)[C@H](C)c1cccc2ccccc12)C(C)(C)C
InChIInChI=1S/C38H52N4O5/c1-25(2)23-31(39-35(46)47-24-27-17-12-11-13-18-27)32(43)40-37(7,8)33(44)41-38(9,36(4,5)6)34(45)42(10)26(3)29-22-16-20-28-19-14-15-21-30(28)29/h11-22,25-26,31H,23-24H2,1-10H3,(H,39,46)(H,40,43)(H,41,44)/t26-,31+,38-/m1/s1
InChIKeyBBJDIHPHUGFEHN-PQIWONNFSA-N
MW644.86 g/mol
LogP6.52
Rot. Bonds12

About benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 15522192) has the molecular formula C38H52N4O5 and a molecular weight of 644.86 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID15522192
Molecular FormulaC38H52N4O5
Molecular Weight644.86 g/mol
Exact Mass644.39
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@](C)(C(=O)N(C)[C@H](C)c1cccc2ccccc12)C(C)(C)C
InChIInChI=1S/C38H52N4O5/c1-25(2)23-31(39-35(46)47-24-27-17-12-11-13-18-27)32(43)40-37(7,8)33(44)41-38(9,36(4,5)6)34(45)42(10)26(3)29-22-16-20-28-19-14-15-21-30(28)29/h11-22,25-26,31H,23-24H2,1-10H3,(H,39,46)(H,40,43)(H,41,44)/t26-,31+,38-/m1/s1
InChIKeyBBJDIHPHUGFEHN-PQIWONNFSA-N
XLogP6.52
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[1-[[(2R)-2-cyclopentyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 15522191
methyl 2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoate
CID 16723454
methyl 2-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoate
CID 102079912
2-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735094
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 15522192) is benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)N[C@](C)(C(=O)N(C)[C@H](C)c1cccc2ccccc12)C(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is BBJDIHPHUGFEHN-PQIWONNFSA-N. The full InChI is InChI=1S/C38H52N4O5/c1-25(2)23-31(39-35(46)47-24-27-17-12-11-13-18-27)32(43)40-37(7,8)33(44)41-38(9,36(4,5)6)34(45)42(10)26(3)29-22-16-20-28-19-14-15-21-30(28)29/h11-22,25-26,31H,23-24H2,1-10H3,(H,39,46)(H,40,43)(H,41,44)/t26-,31+,38-/m1/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 644.86 g/mol, XLogP of 6.52, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[2-methyl-1-oxo-1-[[(2S)-2,3,3-trimethyl-1-[methyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxobutan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 15522192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).