benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate

C24H40N2O4 — CID 7408458

IUPACbenzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
SMILESCC(C)C[C@@H](CN[C@@H](CC(C)C)C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O4/c1-17(2)13-20(26-23(28)30-24(5,6)7)15-25-21(14-18(3)4)22(27)29-16-19-11-9-8-10-12-19/h8-12,17-18,20-21,25H,13-16H2,1-7H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyRFEZVZBKVKMGLR-SFTDATJTSA-N
MW420.59 g/mol
LogP4.67
Rot. Bonds11

About benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate

benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate (PubChem CID 7408458) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
PubChem CID7408458
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC Namebenzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
SMILESCC(C)C[C@@H](CN[C@@H](CC(C)C)C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H40N2O4/c1-17(2)13-20(26-23(28)30-24(5,6)7)15-25-21(14-18(3)4)22(27)29-16-19-11-9-8-10-12-19/h8-12,17-18,20-21,25H,13-16H2,1-7H3,(H,26,28)/t20-,21-/m0/s1
InChIKeyRFEZVZBKVKMGLR-SFTDATJTSA-N
XLogP4.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate with MolForge

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Related Compounds

2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 4712524
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-3-phenylpropanoic acid
CID 2756019
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
benzyl (2S)-4-methyl-2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoyl]amino]pentanoate
CID 11071082
tert-butyl N-[(2S)-4-methyl-1-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
CID 110288491
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl (2S)-3-(difluoromethoxy)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 144572353
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate (CID 7408458) is benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate is CC(C)C[C@@H](CN[C@@H](CC(C)C)C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate?
The InChIKey is RFEZVZBKVKMGLR-SFTDATJTSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-17(2)13-20(26-23(28)30-24(5,6)7)15-25-21(14-18(3)4)22(27)29-16-19-11-9-8-10-12-19/h8-12,17-18,20-21,25H,13-16H2,1-7H3,(H,26,28)/t20-,21-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate?
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate has a molecular weight of 420.59 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate is sourced from PubChem (CID 7408458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).