methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate

C29H29Cl2N7O6S — CID 58080757

IUPACmethyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](OC(C)=O)C1
InChIInChI=1S/C29H29Cl2N7O6S/c1-15(39)44-18-4-6-38(14-18)29(36-32-2)33-11-16(28(42)43-3)9-22(40)25-20(30)8-17-13-37(7-5-19(17)26(25)31)27(41)23-10-21-24(45-23)12-34-35-21/h8,10,12,16,18H,4-7,9,11,13-14H2,1,3H3,(H,33,36)(H,34,35)/t16-,18-/m0/s1
InChIKeyYMDSIMHIQBEUJY-WMZOPIPTSA-N
MW674.57 g/mol
LogP3.91
Rot. Bonds8

About methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate

methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate (PubChem CID 58080757) has the molecular formula C29H29Cl2N7O6S and a molecular weight of 674.57 g/mol. Its IUPAC name is methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate
PubChem CID58080757
Molecular FormulaC29H29Cl2N7O6S
Molecular Weight674.57 g/mol
Exact Mass673.13
IUPAC Namemethyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate
SMILES[C-]#[N+]N/C(=N\C[C@H](CC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3[nH]ncc3s1)C2)C(=O)OC)N1CC[C@H](OC(C)=O)C1
InChIInChI=1S/C29H29Cl2N7O6S/c1-15(39)44-18-4-6-38(14-18)29(36-32-2)33-11-16(28(42)43-3)9-22(40)25-20(30)8-17-13-37(7-5-19(17)26(25)31)27(41)23-10-21-24(45-23)12-34-35-21/h8,10,12,16,18H,4-7,9,11,13-14H2,1,3H3,(H,33,36)(H,34,35)/t16-,18-/m0/s1
InChIKeyYMDSIMHIQBEUJY-WMZOPIPTSA-N
XLogP3.91
TPSA150.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
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)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate (CID 58080757) is methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate is [C-]#[N+]N/C(=N\C[C@H](CC(=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)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate?
The InChIKey is YMDSIMHIQBEUJY-WMZOPIPTSA-N. The full InChI is InChI=1S/C29H29Cl2N7O6S/c1-15(39)44-18-4-6-38(14-18)29(36-32-2)33-11-16(28(42)43-3)9-22(40)25-20(30)8-17-13-37(7-5-19(17)26(25)31)27(41)23-10-21-24(45-23)12-34-35-21/h8,10,12,16,18H,4-7,9,11,13-14H2,1,3H3,(H,33,36)(H,34,35)/t16-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate?
methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate has a molecular weight of 674.57 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[[[(3S)-3-acetyloxypyrrolidin-1-yl]-(isocyanoamino)methylidene]amino]methyl]-4-[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-oxobutanoate is sourced from PubChem (CID 58080757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).