benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate

C36H58N2O7 — CID 15708308

IUPACbenzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate
SMILESCC(C)C[C@H](C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C36H58N2O7/c1-26(2)22-29(34(40)37-20-19-32(39)43-25-28-16-10-7-11-17-28)24-31(44-33-18-12-13-21-42-33)30(23-27-14-8-6-9-15-27)38-35(41)45-36(3,4)5/h7,10-11,16-17,26-27,29-31,33H,6,8-9,12-15,18-25H2,1-5H3,(H,37,40)(H,38,41)/t29-,30+,31+,33?/m1/s1
InChIKeyBVPHPAHNXFCXBW-MPMPOJGRSA-N
MW630.87 g/mol
LogP7.06
Rot. Bonds16

About benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate

benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate (PubChem CID 15708308) has the molecular formula C36H58N2O7 and a molecular weight of 630.87 g/mol. Its IUPAC name is benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate
PubChem CID15708308
Molecular FormulaC36H58N2O7
Molecular Weight630.87 g/mol
Exact Mass630.42
IUPAC Namebenzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate
SMILESCC(C)C[C@H](C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C36H58N2O7/c1-26(2)22-29(34(40)37-20-19-32(39)43-25-28-16-10-7-11-17-28)24-31(44-33-18-12-13-21-42-33)30(23-27-14-8-6-9-15-27)38-35(41)45-36(3,4)5/h7,10-11,16-17,26-27,29-31,33H,6,8-9,12-15,18-25H2,1-5H3,(H,37,40)(H,38,41)/t29-,30+,31+,33?/m1/s1
InChIKeyBVPHPAHNXFCXBW-MPMPOJGRSA-N
XLogP7.06
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate with MolForge

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Related Compounds

benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708312
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-(oxan-2-yloxy)-5-oxohept-6-en-2-yl]carbamate
CID 10001564
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 18633321
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 57055042
tert-butyl N-(4-amino-1-cyclobutyl-4-oxo-3-phenylmethoxybutan-2-yl)carbamate
CID 152816410
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
[4-[2-(cyclononylmethylamino)-2-oxoethyl]phenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 142089370
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
benzyl (2R)-4-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]pentanoate
CID 11165299
4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
CID 58351846

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate (CID 15708308) is benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate is CC(C)C[C@H](C[C@H](OC1CCCCO1)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate?
The InChIKey is BVPHPAHNXFCXBW-MPMPOJGRSA-N. The full InChI is InChI=1S/C36H58N2O7/c1-26(2)22-29(34(40)37-20-19-32(39)43-25-28-16-10-7-11-17-28)24-31(44-33-18-12-13-21-42-33)30(23-27-14-8-6-9-15-27)38-35(41)45-36(3,4)5/h7,10-11,16-17,26-27,29-31,33H,6,8-9,12-15,18-25H2,1-5H3,(H,37,40)(H,38,41)/t29-,30+,31+,33?/m1/s1.
What are the key properties of benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate?
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate has a molecular weight of 630.87 g/mol, XLogP of 7.06, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)-4-(oxan-2-yloxy)hexanoyl]amino]propanoate is sourced from PubChem (CID 15708308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).