methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate

C24H42N2O5 — CID 10789165

IUPACmethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C24H42N2O5/c1-11-13-25(20(16-18(5)6)22(28)30-10)21(27)19(15-17(3)4)26(14-12-2)23(29)31-24(7,8)9/h11-12,17-20H,1-2,13-16H2,3-10H3/t19-,20-/m0/s1
InChIKeyMGUYUBMEPSRFFG-PMACEKPBSA-N
MW438.61 g/mol
LogP4.43
Rot. Bonds12

About methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate

methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate (PubChem CID 10789165) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate
PubChem CID10789165
Molecular FormulaC24H42N2O5
Molecular Weight438.61 g/mol
Exact Mass438.31
IUPAC Namemethyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C24H42N2O5/c1-11-13-25(20(16-18(5)6)22(28)30-10)21(27)19(15-17(3)4)26(14-12-2)23(29)31-24(7,8)9/h11-12,17-20H,1-2,13-16H2,3-10H3/t19-,20-/m0/s1
InChIKeyMGUYUBMEPSRFFG-PMACEKPBSA-N
XLogP4.43
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate (CID 10789165) is methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate is C=CCN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C(=O)N(CC=C)[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate?
The InChIKey is MGUYUBMEPSRFFG-PMACEKPBSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-11-13-25(20(16-18(5)6)22(28)30-10)21(27)19(15-17(3)4)26(14-12-2)23(29)31-24(7,8)9/h11-12,17-20H,1-2,13-16H2,3-10H3/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate?
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate has a molecular weight of 438.61 g/mol, XLogP of 4.43, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]pentanoyl]-prop-2-enylamino]pentanoate is sourced from PubChem (CID 10789165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).