methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate

C25H43N5O6 — CID 46879367

IUPACmethyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCC(=O)N2)CCCCC1
InChIInChI=1S/C25H43N5O6/c1-16(2)15-19(29-21(32)18-10-11-20(31)27-18)22(33)28-17(9-5-8-14-26)23(34)30-25(24(35)36-3)12-6-4-7-13-25/h16-19H,4-15,26H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)(H,30,34)/t17-,18-,19-/m0/s1
InChIKeyCUOVOGYBOIGTQF-FHWLQOOXSA-N
MW509.65 g/mol
LogP0.40
Rot. Bonds13

About methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate

methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate (PubChem CID 46879367) has the molecular formula C25H43N5O6 and a molecular weight of 509.65 g/mol. Its IUPAC name is methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate
PubChem CID46879367
Molecular FormulaC25H43N5O6
Molecular Weight509.65 g/mol
Exact Mass509.32
IUPAC Namemethyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCC(=O)N2)CCCCC1
InChIInChI=1S/C25H43N5O6/c1-16(2)15-19(29-21(32)18-10-11-20(31)27-18)22(33)28-17(9-5-8-14-26)23(34)30-25(24(35)36-3)12-6-4-7-13-25/h16-19H,4-15,26H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)(H,30,34)/t17-,18-,19-/m0/s1
InChIKeyCUOVOGYBOIGTQF-FHWLQOOXSA-N
XLogP0.40
TPSA168.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl N-[(4-methylcyclohexyl)carbonyl]isoleucylvalinate
CID 3242508
2-cyclohexylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
CID 71518675
decyl N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 137641232
methyl N-[(4-methylcyclohexyl)carbonyl]leucylvalinate
CID 9550205
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[methyl-[2-methyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoate
CID 5273299
methyl N-[(4-methylcyclohexyl)carbonyl]valylvalinate
CID 16188547
H-Pyr-Leu-Lys-Ac6c-OH
CID 46879394
H-Pyr-Leu-Lys-Ac6c-OH.HCl
CID 46879395
H-Pyr-Leu-Lys-Ac6c-NH2
CID 73350280
Halovir J
CID 169492532
Halovir K
CID 169492533
Methyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropanamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoate
CID 11844234

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate (CID 46879367) is methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCC(=O)N2)CCCCC1.
What is the InChIKey of methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate?
The InChIKey is CUOVOGYBOIGTQF-FHWLQOOXSA-N. The full InChI is InChI=1S/C25H43N5O6/c1-16(2)15-19(29-21(32)18-10-11-20(31)27-18)22(33)28-17(9-5-8-14-26)23(34)30-25(24(35)36-3)12-6-4-7-13-25/h16-19H,4-15,26H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)(H,30,34)/t17-,18-,19-/m0/s1.
What are the key properties of methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 0.40, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2S)-6-amino-2-[[(2S)-4-methyl-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 46879367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).