[(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate

C28H29ClN8O5S — CID 88942539

IUPAC[(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C=O)NC(=O)c2c(Cl)cc3c(c2C)CCN(C(=O)c2cc4[nH]ncc4s2)C3)NC#N)C1
InChIInChI=1S/C28H29ClN8O5S/c1-15-20-4-6-36(27(41)23-8-22-24(43-23)10-33-35-22)11-17(20)7-21(29)25(15)26(40)34-18(13-38)9-31-28(32-14-30)37-5-3-19(12-37)42-16(2)39/h7-8,10,13,18-19H,3-6,9,11-12H2,1-2H3,(H,31,32)(H,33,35)(H,34,40)/t18-,19-/m0/s1
InChIKeyPBQPFEZBSATAGM-OALUTQOASA-N
MW625.11 g/mol
LogP2.15
Rot. Bonds7

About [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate

[(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate (PubChem CID 88942539) has the molecular formula C28H29ClN8O5S and a molecular weight of 625.11 g/mol. Its IUPAC name is [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate
PubChem CID88942539
Molecular FormulaC28H29ClN8O5S
Molecular Weight625.11 g/mol
Exact Mass624.17
IUPAC Name[(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C=O)NC(=O)c2c(Cl)cc3c(c2C)CCN(C(=O)c2cc4[nH]ncc4s2)C3)NC#N)C1
InChIInChI=1S/C28H29ClN8O5S/c1-15-20-4-6-36(27(41)23-8-22-24(43-23)10-33-35-22)11-17(20)7-21(29)25(15)26(40)34-18(13-38)9-31-28(32-14-30)37-5-3-19(12-37)42-16(2)39/h7-8,10,13,18-19H,3-6,9,11-12H2,1-2H3,(H,31,32)(H,33,35)(H,34,40)/t18-,19-/m0/s1
InChIKeyPBQPFEZBSATAGM-OALUTQOASA-N
XLogP2.15
TPSA172.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.11
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate (CID 88942539) is [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C=O)NC(=O)c2c(Cl)cc3c(c2C)CCN(C(=O)c2cc4[nH]ncc4s2)C3)NC#N)C1.
What is the InChIKey of [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
The InChIKey is PBQPFEZBSATAGM-OALUTQOASA-N. The full InChI is InChI=1S/C28H29ClN8O5S/c1-15-20-4-6-36(27(41)23-8-22-24(43-23)10-33-35-22)11-17(20)7-21(29)25(15)26(40)34-18(13-38)9-31-28(32-14-30)37-5-3-19(12-37)42-16(2)39/h7-8,10,13,18-19H,3-6,9,11-12H2,1-2H3,(H,31,32)(H,33,35)(H,34,40)/t18-,19-/m0/s1.
What are the key properties of [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
[(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate has a molecular weight of 625.11 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[N'-[(2S)-2-[[7-chloro-5-methyl-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 88942539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).