4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid

C30H40N4O5 — CID 123202560

IUPAC4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid
SMILESCNC(C)C(=O)NC(C(=O)NC(Cc1ccc(C(=O)O)cc1)C(=O)NC1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C30H40N4O5/c1-18(31-5)26(35)34-25(30(2,3)4)28(37)33-24(17-19-13-15-21(16-14-19)29(38)39)27(36)32-23-12-8-10-20-9-6-7-11-22(20)23/h6-7,9,11,13-16,18,23-25,31H,8,10,12,17H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39)
InChIKeyMFMRTCQLHWRBRY-UHFFFAOYSA-N
MW536.67 g/mol
LogP2.74
Rot. Bonds10

About 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid

4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid (PubChem CID 123202560) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid
PubChem CID123202560
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Name4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid
SMILESCNC(C)C(=O)NC(C(=O)NC(Cc1ccc(C(=O)O)cc1)C(=O)NC1CCCc2ccccc21)C(C)(C)C
InChIInChI=1S/C30H40N4O5/c1-18(31-5)26(35)34-25(30(2,3)4)28(37)33-24(17-19-13-15-21(16-14-19)29(38)39)27(36)32-23-12-8-10-20-9-6-7-11-22(20)23/h6-7,9,11,13-16,18,23-25,31H,8,10,12,17H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39)
InChIKeyMFMRTCQLHWRBRY-UHFFFAOYSA-N
XLogP2.74
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 52.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-3-[1-[(Z)-4-[4-[(2S)-2-[[3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]triazol-1-yl]but-2-enyl]triazol-4-yl]-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
CID 59512106
4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(3S)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]phenoxy]benzoic acid
CID 90069611
N-[1-oxo-3-phenyl-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 4783472
4-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-5-oxo-5-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 11698310
1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]-4-[4-[2-[[3-(2-hydroxyethylsulfanyl)-3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123842218
4-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]carbamoyl]benzoic acid
CID 90089687
[5-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-6-oxo-6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)hexyl]carbamic acid
CID 123835165
2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)hexanamide
CID 11525099
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 71159086
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[4-[[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]methyl]benzoyl]amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 131635722
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[2-[4-[2-[[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]phenyl]acetyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 143537781
tert-butyl N-[1-[[1-[4-[4-[2-[[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123622466

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid?
The IUPAC name of 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid (CID 123202560) is 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid.
What is the SMILES notation for 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid?
The canonical SMILES for 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid is CNC(C)C(=O)NC(C(=O)NC(Cc1ccc(C(=O)O)cc1)C(=O)NC1CCCc2ccccc21)C(C)(C)C.
What is the InChIKey of 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid?
The InChIKey is MFMRTCQLHWRBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-18(31-5)26(35)34-25(30(2,3)4)28(37)33-24(17-19-13-15-21(16-14-19)29(38)39)27(36)32-23-12-8-10-20-9-6-7-11-22(20)23/h6-7,9,11,13-16,18,23-25,31H,8,10,12,17H2,1-5H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39).
What are the key properties of 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid?
4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid has a molecular weight of 536.67 g/mol, XLogP of 2.74, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]benzoic acid is sourced from PubChem (CID 123202560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).