(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C31H56N6O4 — CID 11226971

IUPAC(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C
InChIInChI=1S/C31H56N6O4/c1-20(2)25(19-35-16-11-15-24(35)29(40)37-18-12-14-22(37)27(32)38)34(8)30(41)26(31(5,6)7)33-28(39)23-13-9-10-17-36(23)21(3)4/h20-26H,9-19H2,1-8H3,(H2,32,38)(H,33,39)/t22-,23+,24-,25+,26+/m0/s1
InChIKeyXUDCBNRYSSQDPN-NQUGZWMISA-N
MW576.83 g/mol
LogP2.20
Rot. Bonds10

About (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 11226971) has the molecular formula C31H56N6O4 and a molecular weight of 576.83 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID11226971
Molecular FormulaC31H56N6O4
Molecular Weight576.83 g/mol
Exact Mass576.44
IUPAC Name(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESCC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C
InChIInChI=1S/C31H56N6O4/c1-20(2)25(19-35-16-11-15-24(35)29(40)37-18-12-14-22(37)27(32)38)34(8)30(41)26(31(5,6)7)33-28(39)23-13-9-10-17-36(23)21(3)4/h20-26H,9-19H2,1-8H3,(H2,32,38)(H,33,39)/t22-,23+,24-,25+,26+/m0/s1
InChIKeyXUDCBNRYSSQDPN-NQUGZWMISA-N
XLogP2.20
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.83
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-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 (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 11226971) is (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is CC(C)[C@@H](CN1CCC[C@H]1C(=O)N1CCC[C@H]1C(N)=O)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C(C)C)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is XUDCBNRYSSQDPN-NQUGZWMISA-N. The full InChI is InChI=1S/C31H56N6O4/c1-20(2)25(19-35-16-11-15-24(35)29(40)37-18-12-14-22(37)27(32)38)34(8)30(41)26(31(5,6)7)33-28(39)23-13-9-10-17-36(23)21(3)4/h20-26H,9-19H2,1-8H3,(H2,32,38)(H,33,39)/t22-,23+,24-,25+,26+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
(2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 576.83 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 11226971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).