N-[(2S)-1-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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

C33H59N5O4 — CID 91139502

IUPACN-[(2S)-1-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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
SMILESCC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C
InChIInChI=1S/C33H59N5O4/c1-12-24(7)34-29(39)26-17-15-19-38(26)31(41)23(6)20-27(21(2)3)36(11)32(42)28(33(8,9)10)35-30(40)25-16-13-14-18-37(25)22(4)5/h20-22,24-28H,12-19H2,1-11H3,(H,34,39)(H,35,40)/t24-,25?,26+,27-,28-/m1/s1
InChIKeyMMUBYNTWNBBPFF-SWCNFKRUSA-N
MW589.87 g/mol
LogP4.12
Rot. Bonds11

About N-[(2S)-1-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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 91139502) has the molecular formula C33H59N5O4 and a molecular weight of 589.87 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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 CID91139502
Molecular FormulaC33H59N5O4
Molecular Weight589.87 g/mol
Exact Mass589.46
IUPAC NameN-[(2S)-1-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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
SMILESCC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C
InChIInChI=1S/C33H59N5O4/c1-12-24(7)34-29(39)26-17-15-19-38(26)31(41)23(6)20-27(21(2)3)36(11)32(42)28(33(8,9)10)35-30(40)25-16-13-14-18-37(25)22(4)5/h20-22,24-28H,12-19H2,1-11H3,(H,34,39)(H,35,40)/t24-,25?,26+,27-,28-/m1/s1
InChIKeyMMUBYNTWNBBPFF-SWCNFKRUSA-N
XLogP4.12
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.87
LogP ≤ 54.12
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-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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 91139502) is N-[(2S)-1-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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 CC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)=C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C(C)C)C(C)(C)C.
What is the InChIKey of N-[(2S)-1-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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 MMUBYNTWNBBPFF-SWCNFKRUSA-N. The full InChI is InChI=1S/C33H59N5O4/c1-12-24(7)34-29(39)26-17-15-19-38(26)31(41)23(6)20-27(21(2)3)36(11)32(42)28(33(8,9)10)35-30(40)25-16-13-14-18-37(25)22(4)5/h20-22,24-28H,12-19H2,1-11H3,(H,34,39)(H,35,40)/t24-,25?,26+,27-,28-/m1/s1.
What are the key properties of N-[(2S)-1-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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 589.87 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(3S)-6-[(2S)-2-[[(2R)-butan-2-yl]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 91139502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).