(2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid

C28H34N6O5 — CID 143047344

IUPAC(2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid
SMILESCc1cc2c(c(C)c1C(=O)N[C@@H](CNC(=O)N1CCCC1)C(=O)O)CCN(C(=O)c1ccc3c(c1)NNC3)C2
InChIInChI=1S/C28H34N6O5/c1-16-11-20-15-34(26(36)18-5-6-19-13-30-32-22(19)12-18)10-7-21(20)17(2)24(16)25(35)31-23(27(37)38)14-29-28(39)33-8-3-4-9-33/h5-6,11-12,23,30,32H,3-4,7-10,13-15H2,1-2H3,(H,29,39)(H,31,35)(H,37,38)/t23-/m0/s1
InChIKeyQEGZPEMYCVEGBH-QHCPKHFHSA-N
MW534.62 g/mol
LogP1.92
Rot. Bonds6

About (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid

(2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid (PubChem CID 143047344) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid
PubChem CID143047344
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Name(2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid
SMILESCc1cc2c(c(C)c1C(=O)N[C@@H](CNC(=O)N1CCCC1)C(=O)O)CCN(C(=O)c1ccc3c(c1)NNC3)C2
InChIInChI=1S/C28H34N6O5/c1-16-11-20-15-34(26(36)18-5-6-19-13-30-32-22(19)12-18)10-7-21(20)17(2)24(16)25(35)31-23(27(37)38)14-29-28(39)33-8-3-4-9-33/h5-6,11-12,23,30,32H,3-4,7-10,13-15H2,1-2H3,(H,29,39)(H,31,35)(H,37,38)/t23-/m0/s1
InChIKeyQEGZPEMYCVEGBH-QHCPKHFHSA-N
XLogP1.92
TPSA143.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid with MolForge

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Related Compounds

(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid
CID 157035969
(2S)-2-[[2-(3-amino-4-methanimidoylbenzoyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S,4R)-3,4-dihydroxypiperidine-1-carbonyl]amino]propanoic acid
CID 143047352
(2S)-3-[[N-(aminomethyl)-C-pyrrolidin-1-ylcarbonimidoyl]amino]-2-[[5,7-dichloro-2-(3-methyl-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 70998958
2-[5,7-dimethyl-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
CID 139398489
(2S)-3-[[(Z)-2-amino-3-hydroxybut-1-enyl]amino]-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 155031088
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid
CID 58277769
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid
CID 129153430
4-(4-bromo-3-methylbenzoyl)-N-ethylpiperazine-1-carboxamide
CID 115769535
3-(azocane-1-carbonylamino)-2-methylpropanoic acid
CID 62669756
3-(azepane-1-carbonylamino)-2-methylpropanoic acid
CID 62671321
2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 73155654
4-(3,4-dimethylbenzoyl)-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811542

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid (CID 143047344) is (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid is Cc1cc2c(c(C)c1C(=O)N[C@@H](CNC(=O)N1CCCC1)C(=O)O)CCN(C(=O)c1ccc3c(c1)NNC3)C2.
What is the InChIKey of (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid?
The InChIKey is QEGZPEMYCVEGBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-16-11-20-15-34(26(36)18-5-6-19-13-30-32-22(19)12-18)10-7-21(20)17(2)24(16)25(35)31-23(27(37)38)14-29-28(39)33-8-3-4-9-33/h5-6,11-12,23,30,32H,3-4,7-10,13-15H2,1-2H3,(H,29,39)(H,31,35)(H,37,38)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid?
(2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid has a molecular weight of 534.62 g/mol, XLogP of 1.92, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-dihydro-1H-indazole-6-carbonyl)-5,7-dimethyl-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(pyrrolidine-1-carbonylamino)propanoic acid is sourced from PubChem (CID 143047344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).