methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate

C29H46N2O4 — CID 92654645

IUPACmethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
SMILESCCCCCC1CCC(c2ccc(C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2)CC1
InChIInChI=1S/C29H46N2O4/c1-7-8-9-10-21-11-13-22(14-12-21)23-15-17-24(18-16-23)27(32)30-25(19(2)3)28(33)31-26(20(4)5)29(34)35-6/h15-22,25-26H,7-14H2,1-6H3,(H,30,32)(H,31,33)/t21?,22?,25-,26-/m0/s1
InChIKeyFMJFUTFPOKEUDQ-TZYVOJFLSA-N
MW486.70 g/mol
LogP5.61
Rot. Bonds12

About methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate (PubChem CID 92654645) has the molecular formula C29H46N2O4 and a molecular weight of 486.70 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
PubChem CID92654645
Molecular FormulaC29H46N2O4
Molecular Weight486.70 g/mol
Exact Mass486.35
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
SMILESCCCCCC1CCC(c2ccc(C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2)CC1
InChIInChI=1S/C29H46N2O4/c1-7-8-9-10-21-11-13-22(14-12-21)23-15-17-24(18-16-23)27(32)30-25(19(2)3)28(33)31-26(20(4)5)29(34)35-6/h15-22,25-26H,7-14H2,1-6H3,(H,30,32)(H,31,33)/t21?,22?,25-,26-/m0/s1
InChIKeyFMJFUTFPOKEUDQ-TZYVOJFLSA-N
XLogP5.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-methyl-2-[[3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
CID 22422562
methyl (2R)-3-methyl-2-[[(2R)-3-methyl-2-[[4-(4-propylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate
CID 92654644
4-(4-heptylcyclohexyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzamide
CID 67692918
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
N-(2,4-diaminophenyl)-4-(4-heptylcyclohexyl)benzamide
CID 90266417
N'-(4-nitrobenzoyl)-4-(4-pentylcyclohexyl)benzohydrazide
CID 4207531
2-deuterio-4-(4-pentylcyclohexyl)benzamide
CID 175768755
N-(1-phenylethyl)-4-(4-propylcyclohexyl)benzamide
CID 3577393
methyl 2-[4-(4-propylcyclohexyl)phenyl]propanoate
CID 70501855
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340
4-cyclobutyl-N-propan-2-ylbenzamide
CID 174282086
1,2-difluoroethyl 4-(4-nonylcyclohexyl)benzoate
CID 67806925

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate (CID 92654645) is methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate is CCCCCC1CCC(c2ccc(C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2)CC1.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate?
The InChIKey is FMJFUTFPOKEUDQ-TZYVOJFLSA-N. The full InChI is InChI=1S/C29H46N2O4/c1-7-8-9-10-21-11-13-22(14-12-21)23-15-17-24(18-16-23)27(32)30-25(19(2)3)28(33)31-26(20(4)5)29(34)35-6/h15-22,25-26H,7-14H2,1-6H3,(H,30,32)(H,31,33)/t21?,22?,25-,26-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate has a molecular weight of 486.70 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[4-(4-pentylcyclohexyl)benzoyl]amino]butanoyl]amino]butanoate is sourced from PubChem (CID 92654645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).