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

C32H57N5O3 — CID 91516010

IUPACN-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C32H57N5O3/c1-22(2)28(20-25(7)31(39)37-19-13-14-26(37)21-35-16-11-12-17-35)34(8)32(40)29(23(3)4)33-30(38)27-15-9-10-18-36(27)24(5)6/h20,22-24,26-29H,9-19,21H2,1-8H3,(H,33,38)/t26-,27?,28+,29-/m0/s1
InChIKeyAVWMBXIRGKBVIY-ZNBPAQNLSA-N
MW559.84 g/mol
LogP3.91
Rot. Bonds11

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

N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 91516010) has the molecular formula C32H57N5O3 and a molecular weight of 559.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID91516010
Molecular FormulaC32H57N5O3
Molecular Weight559.84 g/mol
Exact Mass559.45
IUPAC NameN-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C32H57N5O3/c1-22(2)28(20-25(7)31(39)37-19-13-14-26(37)21-35-16-11-12-17-35)34(8)32(40)29(23(3)4)33-30(38)27-15-9-10-18-36(27)24(5)6/h20,22-24,26-29H,9-19,21H2,1-8H3,(H,33,38)/t26-,27?,28+,29-/m0/s1
InChIKeyAVWMBXIRGKBVIY-ZNBPAQNLSA-N
XLogP3.91
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.84
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]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-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 91516010) is N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]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-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]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-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is AVWMBXIRGKBVIY-ZNBPAQNLSA-N. The full InChI is InChI=1S/C32H57N5O3/c1-22(2)28(20-25(7)31(39)37-19-13-14-26(37)21-35-16-11-12-17-35)34(8)32(40)29(23(3)4)33-30(38)27-15-9-10-18-36(27)24(5)6/h20,22-24,26-29H,9-19,21H2,1-8H3,(H,33,38)/t26-,27?,28+,29-/m0/s1.
What are the key properties of N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 559.84 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-2,5-dimethyl-6-oxo-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 91516010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).