(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid

C27H25Cl2N5O5 — CID 53317934

IUPAC(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid
SMILESCC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)nn1
InChIInChI=1S/C27H25Cl2N5O5/c1-14(2)34-13-17(31-32-34)11-20(27(37)38)30-25(35)23-19(28)9-16-12-33(8-7-18(16)24(23)29)26(36)22-10-15-5-3-4-6-21(15)39-22/h3-6,9-10,13-14,20H,7-8,11-12H2,1-2H3,(H,30,35)(H,37,38)/t20-/m0/s1
InChIKeyCVXOYGQYPVWPFZ-FQEVSTJZSA-N
MW570.43 g/mol
LogP4.54
Rot. Bonds7

About (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid

(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid (PubChem CID 53317934) has the molecular formula C27H25Cl2N5O5 and a molecular weight of 570.43 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid
PubChem CID53317934
Molecular FormulaC27H25Cl2N5O5
Molecular Weight570.43 g/mol
Exact Mass569.12
IUPAC Name(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid
SMILESCC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)nn1
InChIInChI=1S/C27H25Cl2N5O5/c1-14(2)34-13-17(31-32-34)11-20(27(37)38)30-25(35)23-19(28)9-16-12-33(8-7-18(16)24(23)29)26(36)22-10-15-5-3-4-6-21(15)39-22/h3-6,9-10,13-14,20H,7-8,11-12H2,1-2H3,(H,30,35)(H,37,38)/t20-/m0/s1
InChIKeyCVXOYGQYPVWPFZ-FQEVSTJZSA-N
XLogP4.54
TPSA130.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.43
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid (CID 53317934) is (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid is CC(C)n1cc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4o2)C3)C(=O)O)nn1.
What is the InChIKey of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid?
The InChIKey is CVXOYGQYPVWPFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25Cl2N5O5/c1-14(2)34-13-17(31-32-34)11-20(27(37)38)30-25(35)23-19(28)9-16-12-33(8-7-18(16)24(23)29)26(36)22-10-15-5-3-4-6-21(15)39-22/h3-6,9-10,13-14,20H,7-8,11-12H2,1-2H3,(H,30,35)(H,37,38)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid?
(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid has a molecular weight of 570.43 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-propan-2-yltriazol-4-yl)propanoic acid is sourced from PubChem (CID 53317934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).