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

C25H24Cl2N8O5S — CID 59640707

IUPAC(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C25H24Cl2N8O5S/c1-28-33-25(35-4-2-13(36)11-35)29-8-17(24(39)40)31-22(37)20-15(26)6-12-10-34(5-3-14(12)21(20)27)23(38)18-7-16-19(41-18)9-30-32-16/h6-7,9,13,17,36H,2-5,8,10-11H2,(H,29,33)(H,30,32)(H,31,37)(H,39,40)/t13-,17-/m0/s1
InChIKeyVDEGVHWUHXMOLB-GUYCJALGSA-N
MW619.49 g/mol
LogP2.16
Rot. Bonds6

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

(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid (PubChem CID 59640707) has the molecular formula C25H24Cl2N8O5S and a molecular weight of 619.49 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid
PubChem CID59640707
Molecular FormulaC25H24Cl2N8O5S
Molecular Weight619.49 g/mol
Exact Mass618.10
IUPAC Name(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)O)N1CC[C@H](O)C1
InChIInChI=1S/C25H24Cl2N8O5S/c1-28-33-25(35-4-2-13(36)11-35)29-8-17(24(39)40)31-22(37)20-15(26)6-12-10-34(5-3-14(12)21(20)27)23(38)18-7-16-19(41-18)9-30-32-16/h6-7,9,13,17,36H,2-5,8,10-11H2,(H,29,33)(H,30,32)(H,31,37)(H,39,40)/t13-,17-/m0/s1
InChIKeyVDEGVHWUHXMOLB-GUYCJALGSA-N
XLogP2.16
TPSA167.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.49
LogP ≤ 52.16
H-Bond Donors ≤ 55
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid (CID 59640707) is (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid is [C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)O)N1CC[C@H](O)C1.
What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid?
The InChIKey is VDEGVHWUHXMOLB-GUYCJALGSA-N. The full InChI is InChI=1S/C25H24Cl2N8O5S/c1-28-33-25(35-4-2-13(36)11-35)29-8-17(24(39)40)31-22(37)20-15(26)6-12-10-34(5-3-14(12)21(20)27)23(38)18-7-16-19(41-18)9-30-32-16/h6-7,9,13,17,36H,2-5,8,10-11H2,(H,29,33)(H,30,32)(H,31,37)(H,39,40)/t13-,17-/m0/s1.
What are the key properties of (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid?
(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid has a molecular weight of 619.49 g/mol, XLogP of 2.16, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[[(3S)-3-hydroxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]propanoic acid is sourced from PubChem (CID 59640707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).