methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate

C31H49N3O7S — CID 5279074

IUPACmethyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(SC)cc1
InChIInChI=1S/C31H49N3O7S/c1-31(2,3)41-30(39)34-25(19-22-9-7-6-8-10-22)26(35)20-27(36)33-24(15-16-28(37)40-4)29(38)32-18-17-21-11-13-23(42-5)14-12-21/h11-14,22,24-26,35H,6-10,15-20H2,1-5H3,(H,32,38)(H,33,36)(H,34,39)/t24-,25?,26?/m0/s1
InChIKeyNSAMBCOMHBRIMI-IHSPPPAMSA-N
MW607.81 g/mol
LogP4.12
Rot. Bonds15

About methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate

methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate (PubChem CID 5279074) has the molecular formula C31H49N3O7S and a molecular weight of 607.81 g/mol. Its IUPAC name is methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate
PubChem CID5279074
Molecular FormulaC31H49N3O7S
Molecular Weight607.81 g/mol
Exact Mass607.33
IUPAC Namemethyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate
SMILESCOC(=O)CC[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(SC)cc1
InChIInChI=1S/C31H49N3O7S/c1-31(2,3)41-30(39)34-25(19-22-9-7-6-8-10-22)26(35)20-27(36)33-24(15-16-28(37)40-4)29(38)32-18-17-21-11-13-23(42-5)14-12-21/h11-14,22,24-26,35H,6-10,15-20H2,1-5H3,(H,32,38)(H,33,36)(H,34,39)/t24-,25?,26?/m0/s1
InChIKeyNSAMBCOMHBRIMI-IHSPPPAMSA-N
XLogP4.12
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.81
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methoxyphenyl)ethylamino]-5-oxopentanoic acid
CID 15954573
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid
CID 15954567
(4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid
CID 5279072
(4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(furan-2-yl)propylamino]-5-oxopentanoic acid
CID 5279069
methyl (4S)-5-[2-(4-aminophenyl)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 170781639
methyl 6-[[(2S)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]hexanoate
CID 70403345
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate?
The IUPAC name of methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate (CID 5279074) is methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate.
What is the SMILES notation for methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate?
The canonical SMILES for methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate is COC(=O)CC[C@H](NC(=O)CC(O)C(CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccc(SC)cc1.
What is the InChIKey of methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate?
The InChIKey is NSAMBCOMHBRIMI-IHSPPPAMSA-N. The full InChI is InChI=1S/C31H49N3O7S/c1-31(2,3)41-30(39)34-25(19-22-9-7-6-8-10-22)26(35)20-27(36)33-24(15-16-28(37)40-4)29(38)32-18-17-21-11-13-23(42-5)14-12-21/h11-14,22,24-26,35H,6-10,15-20H2,1-5H3,(H,32,38)(H,33,36)(H,34,39)/t24-,25?,26?/m0/s1.
What are the key properties of methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate?
methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate has a molecular weight of 607.81 g/mol, XLogP of 4.12, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[[5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[2-(4-methylsulfanylphenyl)ethylamino]-5-oxopentanoate is sourced from PubChem (CID 5279074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).