(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid

C29H28Cl2N6O7 — CID 90164744

IUPAC(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid
SMILESCC(/N=C(\NC#N)N1C[C@@H](O)[C@H](O)C1)[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O
InChIInChI=1S/C29H28Cl2N6O7/c1-14(34-29(33-13-32)37-11-20(38)21(39)12-37)25(28(42)43)35-26(40)23-19(30)8-17-10-36(6-4-18(17)24(23)31)27(41)16-3-2-15-5-7-44-22(15)9-16/h2-3,5,7-9,14,20-21,25,38-39H,4,6,10-12H2,1H3,(H,33,34)(H,35,40)(H,42,43)/t14?,20-,21-,25+/m1/s1
InChIKeyLAQLPXQTWDWKSV-JYIKMZHBSA-N
MW643.48 g/mol
LogP1.97
Rot. Bonds6

About (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid (PubChem CID 90164744) has the molecular formula C29H28Cl2N6O7 and a molecular weight of 643.48 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid
PubChem CID90164744
Molecular FormulaC29H28Cl2N6O7
Molecular Weight643.48 g/mol
Exact Mass642.14
IUPAC Name(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid
SMILESCC(/N=C(\NC#N)N1C[C@@H](O)[C@H](O)C1)[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O
InChIInChI=1S/C29H28Cl2N6O7/c1-14(34-29(33-13-32)37-11-20(38)21(39)12-37)25(28(42)43)35-26(40)23-19(30)8-17-10-36(6-4-18(17)24(23)31)27(41)16-3-2-15-5-7-44-22(15)9-16/h2-3,5,7-9,14,20-21,25,38-39H,4,6,10-12H2,1H3,(H,33,34)(H,35,40)(H,42,43)/t14?,20-,21-,25+/m1/s1
InChIKeyLAQLPXQTWDWKSV-JYIKMZHBSA-N
XLogP1.97
TPSA191.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.48
LogP ≤ 51.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid?
The IUPAC name of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid (CID 90164744) is (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid is CC(/N=C(\NC#N)N1C[C@@H](O)[C@H](O)C1)[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3ccoc3c1)C2)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid?
The InChIKey is LAQLPXQTWDWKSV-JYIKMZHBSA-N. The full InChI is InChI=1S/C29H28Cl2N6O7/c1-14(34-29(33-13-32)37-11-20(38)21(39)12-37)25(28(42)43)35-26(40)23-19(30)8-17-10-36(6-4-18(17)24(23)31)27(41)16-3-2-15-5-7-44-22(15)9-16/h2-3,5,7-9,14,20-21,25,38-39H,4,6,10-12H2,1H3,(H,33,34)(H,35,40)(H,42,43)/t14?,20-,21-,25+/m1/s1.
What are the key properties of (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid?
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid has a molecular weight of 643.48 g/mol, XLogP of 1.97, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]methylidene]amino]butanoic acid is sourced from PubChem (CID 90164744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).