4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C25H29N3O4 — CID 118409192

IUPAC4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESNCC1CCC(C(=O)N2CCc3ccccc3[C@H]2C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H29N3O4/c26-15-16-5-7-18(8-6-16)24(30)28-14-13-17-3-1-2-4-21(17)22(28)23(29)27-20-11-9-19(10-12-20)25(31)32/h1-4,9-12,16,18,22H,5-8,13-15,26H2,(H,27,29)(H,31,32)/t16?,18?,22-/m0/s1
InChIKeyVVENGVCWAPTCEF-QRFVXNFXSA-N
MW435.52 g/mol
LogP3.21
Rot. Bonds5

About 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 118409192) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
PubChem CID118409192
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
SMILESNCC1CCC(C(=O)N2CCc3ccccc3[C@H]2C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C25H29N3O4/c26-15-16-5-7-18(8-6-16)24(30)28-14-13-17-3-1-2-4-21(17)22(28)23(29)27-20-11-9-19(10-12-20)25(31)32/h1-4,9-12,16,18,22H,5-8,13-15,26H2,(H,27,29)(H,31,32)/t16?,18?,22-/m0/s1
InChIKeyVVENGVCWAPTCEF-QRFVXNFXSA-N
XLogP3.21
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

Bentiromide
CID 6957673
4-[(Diphenylacetyl)amino]benzoic acid
CID 670527
4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid
CID 2329
3-[3-(3(S)-Methylcarbamoyl-7-sulfoamino-3,4,-dihydro-1H-isoquinolin-2-YL)-3-oxo-propyl]-benzoic acid
CID 5327158
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(1,3-dioxo-4H-isoquinolin-2-yl)phenyl]propanoic acid
CID 44351874
4-[4-[2-[(12-Fluoro-10-tetracyclo[8.3.1.18,12.02,7]pentadeca-2,4,6-trienyl)amino]-2-oxoethyl]piperidin-1-yl]benzoic acid
CID 168275027
(3R)-3-[[2-(1-oxo-7-piperazin-1-yl-3,4-dihydroisoquinolin-2-yl)acetyl]amino]-5-phenylpentanoic acid
CID 10576108
4-[3-Biphenyl-4-yl-2-(phosphonomethyl-amino)-propionylamino]-benzoic acid
CID 19094296
5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-[2-[(3-carbamoylphenyl)carbamoyl]-4-(methylamino)phenyl]benzoic acid
CID 44421845
4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52932793
4-((2S,4R)-1-Acetyl-2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid
CID 68184871
2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055329

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 118409192) is 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is NCC1CCC(C(=O)N2CCc3ccccc3[C@H]2C(=O)Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
The InChIKey is VVENGVCWAPTCEF-QRFVXNFXSA-N. The full InChI is InChI=1S/C25H29N3O4/c26-15-16-5-7-18(8-6-16)24(30)28-14-13-17-3-1-2-4-21(17)22(28)23(29)27-20-11-9-19(10-12-20)25(31)32/h1-4,9-12,16,18,22H,5-8,13-15,26H2,(H,27,29)(H,31,32)/t16?,18?,22-/m0/s1.
What are the key properties of 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?
4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 435.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118409192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).