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

C28H28Cl2N8O6S — CID 59640826

IUPACmethyl (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
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](OC(C)=O)C1
InChIInChI=1S/C28H28Cl2N8O6S/c1-14(39)44-16-4-6-38(13-16)28(36-31-2)32-10-20(27(42)43-3)34-25(40)23-18(29)8-15-12-37(7-5-17(15)24(23)30)26(41)21-9-19-22(45-21)11-33-35-19/h8-9,11,16,20H,4-7,10,12-13H2,1,3H3,(H,32,36)(H,33,35)(H,34,40)/t16-,20-/m0/s1
InChIKeyFKDMPTGVVDMZBP-JXFKEZNVSA-N
MW675.56 g/mol
LogP2.82
Rot. Bonds7

About 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

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 (PubChem CID 59640826) has the molecular formula C28H28Cl2N8O6S and a molecular weight of 675.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59640826
Molecular FormulaC28H28Cl2N8O6S
Molecular Weight675.56 g/mol
Exact Mass674.12
IUPAC Namemethyl (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
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](OC(C)=O)C1
InChIInChI=1S/C28H28Cl2N8O6S/c1-14(39)44-16-4-6-38(13-16)28(36-31-2)32-10-20(27(42)43-3)34-25(40)23-18(29)8-15-12-37(7-5-17(15)24(23)30)26(41)21-9-19-22(45-21)11-33-35-19/h8-9,11,16,20H,4-7,10,12-13H2,1,3H3,(H,32,36)(H,33,35)(H,34,40)/t16-,20-/m0/s1
InChIKeyFKDMPTGVVDMZBP-JXFKEZNVSA-N
XLogP2.82
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.56
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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](OC(C)=O)C1.
What is the InChIKey of 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?
The InChIKey is FKDMPTGVVDMZBP-JXFKEZNVSA-N. The full InChI is InChI=1S/C28H28Cl2N8O6S/c1-14(39)44-16-4-6-38(13-16)28(36-31-2)32-10-20(27(42)43-3)34-25(40)23-18(29)8-15-12-37(7-5-17(15)24(23)30)26(41)21-9-19-22(45-21)11-33-35-19/h8-9,11,16,20H,4-7,10,12-13H2,1,3H3,(H,32,36)(H,33,35)(H,34,40)/t16-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 675.56 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59640826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).