2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

C20H28N4O4 — CID 97139273

IUPAC2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCN1CCN(Cc2ccc(C(N)=O)cc2)C[C@@]12CCC(=O)N(CC(=O)O)CC2
InChIInChI=1S/C20H28N4O4/c1-22-10-11-23(12-15-2-4-16(5-3-15)19(21)28)14-20(22)7-6-17(25)24(9-8-20)13-18(26)27/h2-5H,6-14H2,1H3,(H2,21,28)(H,26,27)/t20-/m0/s1
InChIKeyNXUHZIIENBOOPU-FQEVSTJZSA-N
MW388.47 g/mol
LogP0.37
Rot. Bonds5

About 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid

2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (PubChem CID 97139273) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
PubChem CID97139273
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
SMILESCN1CCN(Cc2ccc(C(N)=O)cc2)C[C@@]12CCC(=O)N(CC(=O)O)CC2
InChIInChI=1S/C20H28N4O4/c1-22-10-11-23(12-15-2-4-16(5-3-15)19(21)28)14-20(22)7-6-17(25)24(9-8-20)13-18(26)27/h2-5H,6-14H2,1H3,(H2,21,28)(H,26,27)/t20-/m0/s1
InChIKeyNXUHZIIENBOOPU-FQEVSTJZSA-N
XLogP0.37
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6S)-4-[(3-fluorophenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
CID 97140555
4-[[(6R)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-4-yl]methyl]benzoic acid
CID 98788809
(6R)-10-ethyl-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97194524
(6S)-1,10-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97132062
4-[(4-tert-butylphenyl)methyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 70759678
4-[[(6R)-2-(2-methoxyethyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]methyl]benzamide
CID 97141995
2-[4-(2-methoxy-2-phenylpropanoyl)-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid
CID 175664555
(6S)-4-(furan-3-ylmethyl)-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97204877
4-[[2-(3-methoxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
CID 70773528
(6S)-4-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-methyl-10-prop-2-enyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97116135
10-(2-hydroxyethyl)-1-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72866132
1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984298

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The IUPAC name of 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid (CID 97139273) is 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The canonical SMILES for 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is CN1CCN(Cc2ccc(C(N)=O)cc2)C[C@@]12CCC(=O)N(CC(=O)O)CC2.
What is the InChIKey of 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
The InChIKey is NXUHZIIENBOOPU-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-22-10-11-23(12-15-2-4-16(5-3-15)19(21)28)14-20(22)7-6-17(25)24(9-8-20)13-18(26)27/h2-5H,6-14H2,1H3,(H2,21,28)(H,26,27)/t20-/m0/s1.
What are the key properties of 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid?
2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid has a molecular weight of 388.47 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-4-[(4-carbamoylphenyl)methyl]-1-methyl-9-oxo-1,4,10-triazaspiro[5.6]dodecan-10-yl]acetic acid is sourced from PubChem (CID 97139273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).