(2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid

C28H29Cl2N7O6 — CID 129153452

IUPAC(2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid
SMILESN#CNC(NCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C28H29Cl2N7O6/c29-19-10-16-12-36(26(40)21-11-15-2-1-6-32-25(15)43-21)9-5-18(16)23(30)22(19)24(39)35-20(27(41)42)3-7-33-28(34-14-31)37-8-4-17(38)13-37/h1-2,6,10-11,17,20,28,33-34,38H,3-5,7-9,12-13H2,(H,35,39)(H,41,42)/t17-,20-,28?/m0/s1
InChIKeyHPRWOVYOCZKPPH-PDLIBLFVSA-N
MW630.49 g/mol
LogP1.92
Rot. Bonds10

About (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid

(2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid (PubChem CID 129153452) has the molecular formula C28H29Cl2N7O6 and a molecular weight of 630.49 g/mol. Its IUPAC name is (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid
PubChem CID129153452
Molecular FormulaC28H29Cl2N7O6
Molecular Weight630.49 g/mol
Exact Mass629.16
IUPAC Name(2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid
SMILESN#CNC(NCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C28H29Cl2N7O6/c29-19-10-16-12-36(26(40)21-11-15-2-1-6-32-25(15)43-21)9-5-18(16)23(30)22(19)24(39)35-20(27(41)42)3-7-33-28(34-14-31)37-8-4-17(38)13-37/h1-2,6,10-11,17,20,28,33-34,38H,3-5,7-9,12-13H2,(H,35,39)(H,41,42)/t17-,20-,28?/m0/s1
InChIKeyHPRWOVYOCZKPPH-PDLIBLFVSA-N
XLogP1.92
TPSA184.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.49
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid (CID 129153452) is (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid is N#CNC(NCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O)N1CC[C@H](O)C1.
What is the InChIKey of (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid?
The InChIKey is HPRWOVYOCZKPPH-PDLIBLFVSA-N. The full InChI is InChI=1S/C28H29Cl2N7O6/c29-19-10-16-12-36(26(40)21-11-15-2-1-6-32-25(15)43-21)9-5-18(16)23(30)22(19)24(39)35-20(27(41)42)3-7-33-28(34-14-31)37-8-4-17(38)13-37/h1-2,6,10-11,17,20,28,33-34,38H,3-5,7-9,12-13H2,(H,35,39)(H,41,42)/t17-,20-,28?/m0/s1.
What are the key properties of (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid?
(2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid has a molecular weight of 630.49 g/mol, XLogP of 1.92, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid is sourced from PubChem (CID 129153452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).