N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C37H65N5O4 — CID 58650597

IUPACN-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C1CCCCC1
InChIInChI=1S/C37H65N5O4/c1-24(2)31(40(10)36(46)32(37(7,8)9)39-34(44)29-19-14-15-21-41(29)25(3)4)23-26(5)35(45)42-22-16-20-30(42)33(43)38-27(6)28-17-12-11-13-18-28/h23-25,27-32H,11-22H2,1-10H3,(H,38,43)(H,39,44)/b26-23+/t27-,29?,30-,31+,32+/m0/s1
InChIKeyOHFLIUPDMFJFSN-SXMTUOENSA-N
MW643.96 g/mol
LogP5.29
Rot. Bonds11

About N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 58650597) has the molecular formula C37H65N5O4 and a molecular weight of 643.96 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID58650597
Molecular FormulaC37H65N5O4
Molecular Weight643.96 g/mol
Exact Mass643.50
IUPAC NameN-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C1CCCCC1
InChIInChI=1S/C37H65N5O4/c1-24(2)31(40(10)36(46)32(37(7,8)9)39-34(44)29-19-14-15-21-41(29)25(3)4)23-26(5)35(45)42-22-16-20-30(42)33(43)38-27(6)28-17-12-11-13-18-28/h23-25,27-32H,11-22H2,1-10H3,(H,38,43)(H,39,44)/b26-23+/t27-,29?,30-,31+,32+/m0/s1
InChIKeyOHFLIUPDMFJFSN-SXMTUOENSA-N
XLogP5.29
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.96
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-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-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 58650597) is N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C1CCCCC1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is OHFLIUPDMFJFSN-SXMTUOENSA-N. The full InChI is InChI=1S/C37H65N5O4/c1-24(2)31(40(10)36(46)32(37(7,8)9)39-34(44)29-19-14-15-21-41(29)25(3)4)23-26(5)35(45)42-22-16-20-30(42)33(43)38-27(6)28-17-12-11-13-18-28/h23-25,27-32H,11-22H2,1-10H3,(H,38,43)(H,39,44)/b26-23+/t27-,29?,30-,31+,32+/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
N-[(2S)-1-[[(E,3S)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 643.96 g/mol, XLogP of 5.29, 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)-6-[(2S)-2-[[(1S)-1-cyclohexylethyl]carbamoyl]pyrrolidin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 58650597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).