(2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid

C27H49N5O5 — CID 142813640

IUPAC(2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@@H](CN(C)CC(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C
InChIInChI=1S/C27H49N5O5/c1-18(2)21(16-29(6)17-22(33)32-15-11-13-20(32)26(36)37)31(8)25(35)23(27(3,4)5)28-24(34)19-12-9-10-14-30(19)7/h18-21,23H,9-17H2,1-8H3,(H,28,34)(H,36,37)/t19?,20-,21+,23?/m0/s1
InChIKeyQBWNVIWXRDXFIP-WBWZNMHFSA-N
MW523.72 g/mol
LogP1.49
Rot. Bonds10

About (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 142813640) has the molecular formula C27H49N5O5 and a molecular weight of 523.72 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID142813640
Molecular FormulaC27H49N5O5
Molecular Weight523.72 g/mol
Exact Mass523.37
IUPAC Name(2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@@H](CN(C)CC(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C
InChIInChI=1S/C27H49N5O5/c1-18(2)21(16-29(6)17-22(33)32-15-11-13-20(32)26(36)37)31(8)25(35)23(27(3,4)5)28-24(34)19-12-9-10-14-30(19)7/h18-21,23H,9-17H2,1-8H3,(H,28,34)(H,36,37)/t19?,20-,21+,23?/m0/s1
InChIKeyQBWNVIWXRDXFIP-WBWZNMHFSA-N
XLogP1.49
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid
CID 58650467
1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]piperidine-2-carboxylic acid
CID 59721808
(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carboxylic acid
CID 59234261
N-[1-[[(2S)-1-[(2S)-2-(2-carbamoylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 71099024
(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-methylpiperidine-2-carboxamide
CID 58822430
N-[(2S)-1-[[(2S)-1-[(2S)-2-(methoxycarbamoyl)pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58650174
N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 58649946
N-[1-[[(E)-6-(2-formylpyrrolidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 89147212
benzene;(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 158852253
cyclohexyl (2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-3-methylbutyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 59234274
methyl (2S)-1-[(E,4S)-4-[[3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 121322217
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650436

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid (CID 142813640) is (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid is CC(C)[C@@H](CN(C)CC(=O)N1CCC[C@H]1C(=O)O)N(C)C(=O)C(NC(=O)C1CCCCN1C)C(C)(C)C.
What is the InChIKey of (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QBWNVIWXRDXFIP-WBWZNMHFSA-N. The full InChI is InChI=1S/C27H49N5O5/c1-18(2)21(16-29(6)17-22(33)32-15-11-13-20(32)26(36)37)31(8)25(35)23(27(3,4)5)28-24(34)19-12-9-10-14-30(19)7/h18-21,23H,9-17H2,1-8H3,(H,28,34)(H,36,37)/t19?,20-,21+,23?/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 523.72 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S)-2-[[3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142813640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).