[(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate

C21H24Cl2N6O4 — CID 89057500

IUPAC[(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-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)CCNC3)NC#N)C1
InChIInChI=1S/C21H24Cl2N6O4/c1-12(31)33-15-3-5-29(9-15)21(27-11-24)26-8-14(10-30)28-20(32)18-17(22)6-13-7-25-4-2-16(13)19(18)23/h6,10,14-15,25H,2-5,7-9H2,1H3,(H,26,27)(H,28,32)/t14-,15-/m0/s1
InChIKeyXNGKBMQSKYEZBC-GJZGRUSLSA-N
MW495.37 g/mol
LogP1.00
Rot. Bonds6

About [(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate

[(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate (PubChem CID 89057500) has the molecular formula C21H24Cl2N6O4 and a molecular weight of 495.37 g/mol. Its IUPAC name is [(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate
PubChem CID89057500
Molecular FormulaC21H24Cl2N6O4
Molecular Weight495.37 g/mol
Exact Mass494.12
IUPAC Name[(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-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)CCNC3)NC#N)C1
InChIInChI=1S/C21H24Cl2N6O4/c1-12(31)33-15-3-5-29(9-15)21(27-11-24)26-8-14(10-30)28-20(32)18-17(22)6-13-7-25-4-2-16(13)19(18)23/h6,10,14-15,25H,2-5,7-9H2,1H3,(H,26,27)(H,28,32)/t14-,15-/m0/s1
InChIKeyXNGKBMQSKYEZBC-GJZGRUSLSA-N
XLogP1.00
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate (CID 89057500) is [(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-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-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-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)CCNC3)NC#N)C1.
What is the InChIKey of [(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
The InChIKey is XNGKBMQSKYEZBC-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24Cl2N6O4/c1-12(31)33-15-3-5-29(9-15)21(27-11-24)26-8-14(10-30)28-20(32)18-17(22)6-13-7-25-4-2-16(13)19(18)23/h6,10,14-15,25H,2-5,7-9H2,1H3,(H,26,27)(H,28,32)/t14-,15-/m0/s1.
What are the key properties of [(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate?
[(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate has a molecular weight of 495.37 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[N-cyano-N'-[(2S)-2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]carbamimidoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 89057500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).