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

C25H47N5O5 — CID 58650467

IUPAC2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid
SMILESCC(C)[C@@H](CN(C)CC(=O)N(C)CC(=O)O)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C
InChIInChI=1S/C25H47N5O5/c1-17(2)19(14-27(6)15-20(31)29(8)16-21(32)33)30(9)24(35)22(25(3,4)5)26-23(34)18-12-10-11-13-28(18)7/h17-19,22H,10-16H2,1-9H3,(H,26,34)(H,32,33)/t18?,19-,22-/m1/s1
InChIKeySOEHTJAFWLJRKE-IPNFRKERSA-N
MW497.68 g/mol
LogP0.96
Rot. Bonds11

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

2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid (PubChem CID 58650467) has the molecular formula C25H47N5O5 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid
PubChem CID58650467
Molecular FormulaC25H47N5O5
Molecular Weight497.68 g/mol
Exact Mass497.36
IUPAC Name2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid
SMILESCC(C)[C@@H](CN(C)CC(=O)N(C)CC(=O)O)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C
InChIInChI=1S/C25H47N5O5/c1-17(2)19(14-27(6)15-20(31)29(8)16-21(32)33)30(9)24(35)22(25(3,4)5)26-23(34)18-12-10-11-13-28(18)7/h17-19,22H,10-16H2,1-9H3,(H,26,34)(H,32,33)/t18?,19-,22-/m1/s1
InChIKeySOEHTJAFWLJRKE-IPNFRKERSA-N
XLogP0.96
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(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
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2-methylpent-2-enoate
CID 59234271
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
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
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoate
CID 90688418
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
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[(1-methylpyrrolidine-2-carbonyl)amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 58650436
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,3,3-trimethyl-2-[1-(1-methylpiperidin-2-yl)ethenylamino]-N-(3-methyl-1-pyrrolidin-1-ylbutan-2-yl)butanamide
CID 142813610
N-[(2S)-1-[[(3S)-6-(azetidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
CID 91501411

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid?
The IUPAC name of 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) is 2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid is CC(C)[C@@H](CN(C)CC(=O)N(C)CC(=O)O)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.
What is the InChIKey of 2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid?
The InChIKey is SOEHTJAFWLJRKE-IPNFRKERSA-N. The full InChI is InChI=1S/C25H47N5O5/c1-17(2)19(14-27(6)15-20(31)29(8)16-21(32)33)30(9)24(35)22(25(3,4)5)26-23(34)18-12-10-11-13-28(18)7/h17-19,22H,10-16H2,1-9H3,(H,26,34)(H,32,33)/t18?,19-,22-/m1/s1.
What are the key properties of 2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid?
2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid has a molecular weight of 497.68 g/mol, XLogP of 0.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]-methylamino]-3-methylbutyl]-methylamino]acetyl]-methylamino]acetic acid is sourced from PubChem (CID 58650467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).