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

C27H27Cl2N9O5 — CID 59640791

IUPAC(2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1C[C@@H](N)[C@H](O)C1
InChIInChI=1S/C27H27Cl2N9O5/c1-31-36-27(38-11-18(30)21(39)12-38)32-9-20(26(42)43)34-24(40)22-17(28)6-15-10-37(5-4-16(15)23(22)29)25(41)13-2-3-14-8-33-35-19(14)7-13/h2-3,6-8,18,20-21,39H,4-5,9-12,30H2,(H,32,36)(H,33,35)(H,34,40)(H,42,43)/t18-,20+,21-/m1/s1
InChIKeyPPWJZJADMLHAPZ-HLAWJBBLSA-N
MW628.48 g/mol
LogP1.03
Rot. Bonds6

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

(2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 59640791) has the molecular formula C27H27Cl2N9O5 and a molecular weight of 628.48 g/mol. Its IUPAC name is (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID59640791
Molecular FormulaC27H27Cl2N9O5
Molecular Weight628.48 g/mol
Exact Mass627.15
IUPAC Name(2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1C[C@@H](N)[C@H](O)C1
InChIInChI=1S/C27H27Cl2N9O5/c1-31-36-27(38-11-18(30)21(39)12-38)32-9-20(26(42)43)34-24(40)22-17(28)6-15-10-37(5-4-16(15)23(22)29)25(41)13-2-3-14-8-33-35-19(14)7-13/h2-3,6-8,18,20-21,39H,4-5,9-12,30H2,(H,32,36)(H,33,35)(H,34,40)(H,42,43)/t18-,20+,21-/m1/s1
InChIKeyPPWJZJADMLHAPZ-HLAWJBBLSA-N
XLogP1.03
TPSA193.63 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.48
LogP ≤ 51.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-4-hydroxy-1-(isocyanoamino)-3-methylbutylidene]amino]propanoic acid
CID 58277769
N-[(2S)-1-[[[(3S,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-3-oxopropan-2-yl]-5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 88910472
(2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 89301630
2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
CID 71001637
methyl (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(isocyanoamino)-[(3S)-3-methylpyrrolidin-1-yl]methylidene]amino]propanoate
CID 89026576
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-4-(3-methylsulfonylphenyl)butanoic acid
CID 129153430
(2S)-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propanoic acid
CID 158398769
methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoate
CID 59640826
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[5,7-dichloro-2-(1H-indazol-6-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 88571996
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[[(isocyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid
CID 59640704
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 59640791) is (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is [C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2)C(=O)O)N1C[C@@H](N)[C@H](O)C1.
What is the InChIKey of (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is PPWJZJADMLHAPZ-HLAWJBBLSA-N. The full InChI is InChI=1S/C27H27Cl2N9O5/c1-31-36-27(38-11-18(30)21(39)12-38)32-9-20(26(42)43)34-24(40)22-17(28)6-15-10-37(5-4-16(15)23(22)29)25(41)13-2-3-14-8-33-35-19(14)7-13/h2-3,6-8,18,20-21,39H,4-5,9-12,30H2,(H,32,36)(H,33,35)(H,34,40)(H,42,43)/t18-,20+,21-/m1/s1.
What are the key properties of (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 628.48 g/mol, XLogP of 1.03, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[[(3R,4R)-3-amino-4-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 59640791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).