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

C29H28Cl2N6O4S — CID 122466591

IUPAC(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid
SMILESC[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4s2)C3)C(=O)O)NC#N)C1
InChIInChI=1S/C29H28Cl2N6O4S/c1-16-6-8-37(13-16)29(34-15-32)33-12-21(28(40)41)35-26(38)24-20(30)10-18-14-36(9-7-19(18)25(24)31)27(39)23-11-17-4-2-3-5-22(17)42-23/h2-5,10-11,16,21H,6-9,12-14H2,1H3,(H,33,34)(H,35,38)(H,40,41)/t16-,21-/m0/s1
InChIKeyZPXLWVQCUXQNNL-KKSFZXQISA-N
MW627.55 g/mol
LogP4.36
Rot. Bonds6

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

(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid (PubChem CID 122466591) has the molecular formula C29H28Cl2N6O4S and a molecular weight of 627.55 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid
PubChem CID122466591
Molecular FormulaC29H28Cl2N6O4S
Molecular Weight627.55 g/mol
Exact Mass626.13
IUPAC Name(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid
SMILESC[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4s2)C3)C(=O)O)NC#N)C1
InChIInChI=1S/C29H28Cl2N6O4S/c1-16-6-8-37(13-16)29(34-15-32)33-12-21(28(40)41)35-26(38)24-20(30)10-18-14-36(9-7-19(18)25(24)31)27(39)23-11-17-4-2-3-5-22(17)42-23/h2-5,10-11,16,21H,6-9,12-14H2,1H3,(H,33,34)(H,35,38)(H,40,41)/t16-,21-/m0/s1
InChIKeyZPXLWVQCUXQNNL-KKSFZXQISA-N
XLogP4.36
TPSA138.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.55
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid (CID 122466591) is (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic 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]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid is C[C@H]1CCN(/C(=N/C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4ccccc4s2)C3)C(=O)O)NC#N)C1.
What is the InChIKey of (2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid?
The InChIKey is ZPXLWVQCUXQNNL-KKSFZXQISA-N. The full InChI is InChI=1S/C29H28Cl2N6O4S/c1-16-6-8-37(13-16)29(34-15-32)33-12-21(28(40)41)35-26(38)24-20(30)10-18-14-36(9-7-19(18)25(24)31)27(39)23-11-17-4-2-3-5-22(17)42-23/h2-5,10-11,16,21H,6-9,12-14H2,1H3,(H,33,34)(H,35,38)(H,40,41)/t16-,21-/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]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid?
(2S)-2-[[2-(1-benzothiophene-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid has a molecular weight of 627.55 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-[[(cyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoic acid is sourced from PubChem (CID 122466591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).