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

C28H28Cl2N6O6 — CID 42597412

IUPAC(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3C=CC=CC3O1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C28H28Cl2N6O6/c29-19-9-16-12-35(26(39)22-10-15-3-1-2-4-21(15)42-22)8-6-18(16)24(30)23(19)25(38)34-20(27(40)41)11-32-28(33-14-31)36-7-5-17(37)13-36/h1-4,9-10,15,17,20-21,37H,5-8,11-13H2,(H,32,33)(H,34,38)(H,40,41)/t15?,17-,20-,21?/m0/s1
InChIKeyDCIXJQQSLXOOJR-GPUHKUKCSA-N
MW615.47 g/mol
LogP1.58
Rot. Bonds6

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

(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid (PubChem CID 42597412) has the molecular formula C28H28Cl2N6O6 and a molecular weight of 615.47 g/mol. Its IUPAC name is (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid
PubChem CID42597412
Molecular FormulaC28H28Cl2N6O6
Molecular Weight615.47 g/mol
Exact Mass614.14
IUPAC Name(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3C=CC=CC3O1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C28H28Cl2N6O6/c29-19-9-16-12-35(26(39)22-10-15-3-1-2-4-21(15)42-22)8-6-18(16)24(30)23(19)25(38)34-20(27(40)41)11-32-28(33-14-31)36-7-5-17(37)13-36/h1-4,9-10,15,17,20-21,37H,5-8,11-13H2,(H,32,33)(H,34,38)(H,40,41)/t15?,17-,20-,21?/m0/s1
InChIKeyDCIXJQQSLXOOJR-GPUHKUKCSA-N
XLogP1.58
TPSA167.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.47
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid (CID 42597412) is (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid is N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1=CC3C=CC=CC3O1)C2)C(=O)O)N1CC[C@H](O)C1.
What is the InChIKey of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid?
The InChIKey is DCIXJQQSLXOOJR-GPUHKUKCSA-N. The full InChI is InChI=1S/C28H28Cl2N6O6/c29-19-9-16-12-35(26(39)22-10-15-3-1-2-4-21(15)42-22)8-6-18(16)24(30)23(19)25(38)34-20(27(40)41)11-32-28(33-14-31)36-7-5-17(37)13-36/h1-4,9-10,15,17,20-21,37H,5-8,11-13H2,(H,32,33)(H,34,38)(H,40,41)/t15?,17-,20-,21?/m0/s1.
What are the key properties of (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid?
(2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid has a molecular weight of 615.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3a,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid is sourced from PubChem (CID 42597412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).