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

C29H47N5O3 — CID 58650592

IUPACN-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(pyridin-4-ylmethylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCc1ccncc1
InChIInChI=1S/C29H47N5O3/c1-19(2)25(17-22(7)27(35)31-18-23-12-14-30-15-13-23)33(8)29(37)26(20(3)4)32-28(36)24-11-9-10-16-34(24)21(5)6/h12-15,17,19-21,24-26H,9-11,16,18H2,1-8H3,(H,31,35)(H,32,36)/b22-17+/t24?,25-,26+/m1/s1
InChIKeyRSKWNNXVFPSZNL-KYGWDVOJSA-N
MW513.73 g/mol
LogP3.53
Rot. Bonds11

About N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58650592) has the molecular formula C29H47N5O3 and a molecular weight of 513.73 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID58650592
Molecular FormulaC29H47N5O3
Molecular Weight513.73 g/mol
Exact Mass513.37
IUPAC NameN-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(pyridin-4-ylmethylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCc1ccncc1
InChIInChI=1S/C29H47N5O3/c1-19(2)25(17-22(7)27(35)31-18-23-12-14-30-15-13-23)33(8)29(37)26(20(3)4)32-28(36)24-11-9-10-16-34(24)21(5)6/h12-15,17,19-21,24-26H,9-11,16,18H2,1-8H3,(H,31,35)(H,32,36)/b22-17+/t24?,25-,26+/m1/s1
InChIKeyRSKWNNXVFPSZNL-KYGWDVOJSA-N
XLogP3.53
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58650592) is N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)C)C(=O)NCc1ccncc1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(pyridin-4-ylmethylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is RSKWNNXVFPSZNL-KYGWDVOJSA-N. The full InChI is InChI=1S/C29H47N5O3/c1-19(2)25(17-22(7)27(35)31-18-23-12-14-30-15-13-23)33(8)29(37)26(20(3)4)32-28(36)24-11-9-10-16-34(24)21(5)6/h12-15,17,19-21,24-26H,9-11,16,18H2,1-8H3,(H,31,35)(H,32,36)/b22-17+/t24?,25-,26+/m1/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(pyridin-4-ylmethylamino)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-(pyridin-4-ylmethylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 513.73 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-2,5-dimethyl-6-oxo-6-(pyridin-4-ylmethylamino)hex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 58650592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).