(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C27H28Cl2N8O4 — CID 129142221

IUPAC(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1C=C3C=CC=CN3N1)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C27H28Cl2N8O4/c28-19-11-16-14-36(25(39)20-12-17-5-1-2-9-37(17)34-20)10-6-18(16)23(29)22(19)24(38)33-21(26(40)41)13-31-27(32-15-30)35-7-3-4-8-35/h1-2,5,9,11-12,20-21,34H,3-4,6-8,10,13-14H2,(H,31,32)(H,33,38)(H,40,41)/t20?,21-/m0/s1
InChIKeyZGMQMWQTMGGHOD-LBAQZLPGSA-N
MW599.48 g/mol
LogP1.74
Rot. Bonds6

About (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 129142221) has the molecular formula C27H28Cl2N8O4 and a molecular weight of 599.48 g/mol. Its IUPAC name is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID129142221
Molecular FormulaC27H28Cl2N8O4
Molecular Weight599.48 g/mol
Exact Mass598.16
IUPAC Name(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESN#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1C=C3C=CC=CN3N1)C2)C(=O)O)N1CCCC1
InChIInChI=1S/C27H28Cl2N8O4/c28-19-11-16-14-36(25(39)20-12-17-5-1-2-9-37(17)34-20)10-6-18(16)23(29)22(19)24(38)33-21(26(40)41)13-31-27(32-15-30)35-7-3-4-8-35/h1-2,5,9,11-12,20-21,34H,3-4,6-8,10,13-14H2,(H,31,32)(H,33,38)(H,40,41)/t20?,21-/m0/s1
InChIKeyZGMQMWQTMGGHOD-LBAQZLPGSA-N
XLogP1.74
TPSA153.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.48
LogP ≤ 51.74
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)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoate
CID 58280324
methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate
CID 59640775
(2S)-3-[[amino-(sulfanylamino)methylidene]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 88873138
[(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate
CID 89057500
methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]propanoate
CID 89976915
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(3-methyl-7,7a-dihydro-1-benzofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 89993019
(2S)-2-[[2-(7,7a-dihydro-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
CID 118288539
(2S)-3-[amino-[(1Z)-2-amino-3-methylbuta-1,3-dienyl]amino]-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 124175169
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(4-ethenyl-3-iodobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 124175180
(2S)-2-[[2-(7a-methyl-3aH-1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
CID 124175185
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(6-methyl-6,7-dihydropyrido[1,2-a]azepine-9-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 129141649
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-[(3Z)-2-imino-3-pyrrol-2-ylidenepropanoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 129141654

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 129142221) is (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is N#CN/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)C1C=C3C=CC=CN3N1)C2)C(=O)O)N1CCCC1.
What is the InChIKey of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is ZGMQMWQTMGGHOD-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H28Cl2N8O4/c28-19-11-16-14-36(25(39)20-12-17-5-1-2-9-37(17)34-20)10-6-18(16)23(29)22(19)24(38)33-21(26(40)41)13-31-27(32-15-30)35-7-3-4-8-35/h1-2,5,9,11-12,20-21,34H,3-4,6-8,10,13-14H2,(H,31,32)(H,33,38)(H,40,41)/t20?,21-/m0/s1.
What are the key properties of (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 599.48 g/mol, XLogP of 1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1,2-dihydropyrazolo[1,5-a]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129142221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).