methyl (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]propanoate

C26H26Cl2N8O5S — CID 59346778

IUPACmethyl (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]propanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](O)C1
InChIInChI=1S/C26H26Cl2N8O5S/c1-29-34-26(36-5-3-14(37)12-36)30-9-18(25(40)41-2)32-23(38)21-16(27)7-13-11-35(6-4-15(13)22(21)28)24(39)19-8-17-20(42-19)10-31-33-17/h7-8,10,14,18,37H,3-6,9,11-12H2,2H3,(H,30,34)(H,31,33)(H,32,38)/t14-,18-/m0/s1
InChIKeyQTOKBQMSEIFTRU-KSSFIOAISA-N
MW633.52 g/mol
LogP2.25
Rot. Bonds6

About methyl (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]propanoate

methyl (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]propanoate (PubChem CID 59346778) has the molecular formula C26H26Cl2N8O5S and a molecular weight of 633.52 g/mol. Its IUPAC name is methyl (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]propanoate.

Molecular Properties

Compound Namemethyl (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]propanoate
PubChem CID59346778
Molecular FormulaC26H26Cl2N8O5S
Molecular Weight633.52 g/mol
Exact Mass632.11
IUPAC Namemethyl (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]propanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](O)C1
InChIInChI=1S/C26H26Cl2N8O5S/c1-29-34-26(36-5-3-14(37)12-36)30-9-18(25(40)41-2)32-23(38)21-16(27)7-13-11-35(6-4-15(13)22(21)28)24(39)19-8-17-20(42-19)10-31-33-17/h7-8,10,14,18,37H,3-6,9,11-12H2,2H3,(H,30,34)(H,31,33)(H,32,38)/t14-,18-/m0/s1
InChIKeyQTOKBQMSEIFTRU-KSSFIOAISA-N
XLogP2.25
TPSA156.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.52
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 methyl (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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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]propanoate?
The IUPAC name of methyl (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]propanoate (CID 59346778) is methyl (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]propanoate.
What is the SMILES notation for methyl (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]propanoate?
The canonical SMILES for methyl (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]propanoate is [C-]#[N+]N/C(=N\C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](O)C1.
What is the InChIKey of methyl (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]propanoate?
The InChIKey is QTOKBQMSEIFTRU-KSSFIOAISA-N. The full InChI is InChI=1S/C26H26Cl2N8O5S/c1-29-34-26(36-5-3-14(37)12-36)30-9-18(25(40)41-2)32-23(38)21-16(27)7-13-11-35(6-4-15(13)22(21)28)24(39)19-8-17-20(42-19)10-31-33-17/h7-8,10,14,18,37H,3-6,9,11-12H2,2H3,(H,30,34)(H,31,33)(H,32,38)/t14-,18-/m0/s1.
What are the key properties of methyl (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]propanoate?
methyl (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]propanoate has a molecular weight of 633.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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]propanoate is sourced from PubChem (CID 59346778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).