N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C34H64N4O3 — CID 58649749

IUPACN-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCCCCCCCCCCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C
InChIInChI=1S/C34H64N4O3/c1-10-11-12-13-14-15-16-17-19-22-35-32(39)28(8)24-30(25(2)3)37(9)34(41)31(26(4)5)36-33(40)29-21-18-20-23-38(29)27(6)7/h24-27,29-31H,10-23H2,1-9H3,(H,35,39)(H,36,40)/b28-24+/t29?,30-,31+/m1/s1
InChIKeyMUUYSQJCDWOYKP-UBWBWYPSSA-N
MW576.91 g/mol
LogP6.47
Rot. Bonds19

About N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58649749) has the molecular formula C34H64N4O3 and a molecular weight of 576.91 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID58649749
Molecular FormulaC34H64N4O3
Molecular Weight576.91 g/mol
Exact Mass576.50
IUPAC NameN-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCCCCCCCCCCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C
InChIInChI=1S/C34H64N4O3/c1-10-11-12-13-14-15-16-17-19-22-35-32(39)28(8)24-30(25(2)3)37(9)34(41)31(26(4)5)36-33(40)29-21-18-20-23-38(29)27(6)7/h24-27,29-31H,10-23H2,1-9H3,(H,35,39)(H,36,40)/b28-24+/t29?,30-,31+/m1/s1
InChIKeyMUUYSQJCDWOYKP-UBWBWYPSSA-N
XLogP6.47
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58649749) is N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CCCCCCCCCCCNC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is MUUYSQJCDWOYKP-UBWBWYPSSA-N. The full InChI is InChI=1S/C34H64N4O3/c1-10-11-12-13-14-15-16-17-19-22-35-32(39)28(8)24-30(25(2)3)37(9)34(41)31(26(4)5)36-33(40)29-21-18-20-23-38(29)27(6)7/h24-27,29-31H,10-23H2,1-9H3,(H,35,39)(H,36,40)/b28-24+/t29?,30-,31+/m1/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 576.91 g/mol, XLogP of 6.47, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(undecylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 58649749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).