methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)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 87171079

IUPACmethyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C/N=C(\NC#N)N1CC[C@H](OC(C)=O)C1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2
InChIInChI=1S/C28H28Cl2N8O6S/c1-14(39)44-16-3-5-38(12-16)28(33-13-31)32-9-20(27(42)43-2)35-25(40)23-18(29)7-15-11-37(6-4-17(15)24(23)30)26(41)21-8-19-22(45-21)10-34-36-19/h7-8,10,16,20H,3-6,9,11-12H2,1-2H3,(H,32,33)(H,34,36)(H,35,40)/t16-,20-/m0/s1
InChIKeyDUESWLSEQRRCAW-JXFKEZNVSA-N
MW675.56 g/mol
LogP2.47
Rot. Bonds7

About methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)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]-(cyanoamino)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 87171079) 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]-(cyanoamino)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]-(cyanoamino)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 CID87171079
Molecular FormulaC28H28Cl2N8O6S
Molecular Weight675.56 g/mol
Exact Mass674.12
IUPAC Namemethyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)methylidene]amino]-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C/N=C(\NC#N)N1CC[C@H](OC(C)=O)C1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2
InChIInChI=1S/C28H28Cl2N8O6S/c1-14(39)44-16-3-5-38(12-16)28(33-13-31)32-9-20(27(42)43-2)35-25(40)23-18(29)7-15-11-37(6-4-17(15)24(23)30)26(41)21-8-19-22(45-21)10-34-36-19/h7-8,10,16,20H,3-6,9,11-12H2,1-2H3,(H,32,33)(H,34,36)(H,35,40)/t16-,20-/m0/s1
InChIKeyDUESWLSEQRRCAW-JXFKEZNVSA-N
XLogP2.47
TPSA182.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)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]-(cyanoamino)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]-(cyanoamino)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 87171079) is methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)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]-(cyanoamino)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]-(cyanoamino)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 COC(=O)[C@H](C/N=C(\NC#N)N1CC[C@H](OC(C)=O)C1)NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2.
What is the InChIKey of methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)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 DUESWLSEQRRCAW-JXFKEZNVSA-N. The full InChI is InChI=1S/C28H28Cl2N8O6S/c1-14(39)44-16-3-5-38(12-16)28(33-13-31)32-9-20(27(42)43-2)35-25(40)23-18(29)7-15-11-37(6-4-17(15)24(23)30)26(41)21-8-19-22(45-21)10-34-36-19/h7-8,10,16,20H,3-6,9,11-12H2,1-2H3,(H,32,33)(H,34,36)(H,35,40)/t16-,20-/m0/s1.
What are the key properties of methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)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]-(cyanoamino)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 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(cyanoamino)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 87171079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).