methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate

C25H42N4O5 — CID 90842817

IUPACmethyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate
SMILESCOC(=O)C1CN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C
InChIInChI=1S/C25H42N4O5/c1-15(2)19(13-17(5)23(31)29-14-20(29)25(33)34-8)28(7)24(32)21(16(3)4)26-22(30)18-11-9-10-12-27(18)6/h13,15-16,18-21H,9-12,14H2,1-8H3,(H,26,30)/t18-,19-,20?,21+,29?/m1/s1
InChIKeyMURWZBYBFCBZSQ-NTYPMGCGSA-N
MW478.63 g/mol
LogP1.42
Rot. Bonds9

About methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate

methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate (PubChem CID 90842817) has the molecular formula C25H42N4O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate
PubChem CID90842817
Molecular FormulaC25H42N4O5
Molecular Weight478.63 g/mol
Exact Mass478.32
IUPAC Namemethyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate
SMILESCOC(=O)C1CN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C
InChIInChI=1S/C25H42N4O5/c1-15(2)19(13-17(5)23(31)29-14-20(29)25(33)34-8)28(7)24(32)21(16(3)4)26-22(30)18-11-9-10-12-27(18)6/h13,15-16,18-21H,9-12,14H2,1-8H3,(H,26,30)/t18-,19-,20?,21+,29?/m1/s1
InChIKeyMURWZBYBFCBZSQ-NTYPMGCGSA-N
XLogP1.42
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate?
The IUPAC name of methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate (CID 90842817) is methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate?
The canonical SMILES for methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate is COC(=O)C1CN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C.
What is the InChIKey of methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate?
The InChIKey is MURWZBYBFCBZSQ-NTYPMGCGSA-N. The full InChI is InChI=1S/C25H42N4O5/c1-15(2)19(13-17(5)23(31)29-14-20(29)25(33)34-8)28(7)24(32)21(16(3)4)26-22(30)18-11-9-10-12-27(18)6/h13,15-16,18-21H,9-12,14H2,1-8H3,(H,26,30)/t18-,19-,20?,21+,29?/m1/s1.
What are the key properties of methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate?
methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]aziridine-2-carboxylate is sourced from PubChem (CID 90842817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).