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

C27H26Cl2N8O5S — CID 88873233

IUPAC[(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C=O)NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4[nH]ncc4s2)C3)NC#N)C1
InChIInChI=1S/C27H26Cl2N8O5S/c1-14(39)42-17-2-4-37(11-17)27(32-13-30)31-8-16(12-38)34-25(40)23-19(28)6-15-10-36(5-3-18(15)24(23)29)26(41)21-7-20-22(43-21)9-33-35-20/h6-7,9,12,16-17H,2-5,8,10-11H2,1H3,(H,31,32)(H,33,35)(H,34,40)/t16-,17-/m0/s1
InChIKeyKCHZKBYPWHWOQT-IRXDYDNUSA-N
MW645.53 g/mol
LogP2.49
Rot. Bonds7

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

[(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate (PubChem CID 88873233) has the molecular formula C27H26Cl2N8O5S and a molecular weight of 645.53 g/mol. Its IUPAC name is [(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate
PubChem CID88873233
Molecular FormulaC27H26Cl2N8O5S
Molecular Weight645.53 g/mol
Exact Mass644.11
IUPAC Name[(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C=O)NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4[nH]ncc4s2)C3)NC#N)C1
InChIInChI=1S/C27H26Cl2N8O5S/c1-14(39)42-17-2-4-37(11-17)27(32-13-30)31-8-16(12-38)34-25(40)23-19(28)6-15-10-36(5-3-18(15)24(23)29)26(41)21-7-20-22(43-21)9-33-35-20/h6-7,9,12,16-17H,2-5,8,10-11H2,1H3,(H,31,32)(H,33,35)(H,34,40)/t16-,17-/m0/s1
InChIKeyKCHZKBYPWHWOQT-IRXDYDNUSA-N
XLogP2.49
TPSA172.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.53
LogP ≤ 52.49
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-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate (CID 88873233) is [(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CCN(/C(=N/C[C@@H](C=O)NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2cc4[nH]ncc4s2)C3)NC#N)C1.
What is the InChIKey of [(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The InChIKey is KCHZKBYPWHWOQT-IRXDYDNUSA-N. The full InChI is InChI=1S/C27H26Cl2N8O5S/c1-14(39)42-17-2-4-37(11-17)27(32-13-30)31-8-16(12-38)34-25(40)23-19(28)6-15-10-36(5-3-18(15)24(23)29)26(41)21-7-20-22(43-21)9-33-35-20/h6-7,9,12,16-17H,2-5,8,10-11H2,1H3,(H,31,32)(H,33,35)(H,34,40)/t16-,17-/m0/s1.
What are the key properties of [(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
[(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate has a molecular weight of 645.53 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[N-cyano-N'-[(2S)-2-[[5,7-dichloro-2-(1H-thieno[2,3-d]pyrazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 88873233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).