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

C29H29Cl2N5O5S — CID 58332305

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

(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid (PubChem CID 58332305) has the molecular formula C29H29Cl2N5O5S and a molecular weight of 630.55 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid
• PubChem CID: 58332305
• Molecular Formula: C29H29Cl2N5O5S
• Molecular Weight: 630.55 g/mol
• Exact Mass: 629.13
• IUPAC Name: (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid
• SMILES: N#CNC(CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3s1)C2)C(=O)O)N1CC[C@H](O)C1
• InChI: InChI=1S/C29H29Cl2N5O5S/c30-20-11-17-13-36(28(39)23-12-16-3-1-2-4-22(16)42-23)10-8-19(17)26(31)25(20)27(38)34-21(29(40)41)5-6-24(33-15-32)35-9-7-18(37)14-35/h1-4,11-12,18,21,24,33,37H,5-10,13-14H2,(H,34,38)(H,40,41)/t18-,21-,24?/m0/s1
• InChIKey: OTJHGXIGSVSIFF-BNVZOUMQSA-N
• XLogP: 3.83
• TPSA: 146.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid?

The IUPAC name of (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid (CID 58332305) is (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid.

What is the SMILES notation for (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid?

The canonical SMILES for (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid is N#CNC(CC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3ccccc3s1)C2)C(=O)O)N1CC[C@H](O)C1.

What is the InChIKey of (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid?

The InChIKey is OTJHGXIGSVSIFF-BNVZOUMQSA-N. The full InChI is InChI=1S/C29H29Cl2N5O5S/c30-20-11-17-13-36(28(39)23-12-16-3-1-2-4-22(16)42-23)10-8-19(17)26(31)25(20)27(38)34-21(29(40)41)5-6-24(33-15-32)35-9-7-18(37)14-35/h1-4,11-12,18,21,24,33,37H,5-10,13-14H2,(H,34,38)(H,40,41)/t18-,21-,24?/m0/s1.

What are the key properties of (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid?

(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid has a molecular weight of 630.55 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-5-(cyanoamino)-5-[(3S)-3-hydroxypyrrolidin-1-yl]pentanoic acid is sourced from PubChem (CID 58332305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).