[(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate

C22H27ClN6O4 — CID 88910528

IUPAC[(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-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)CCNC3)NC#N)C1
InChIInChI=1S/C22H27ClN6O4/c1-13-18-3-5-25-8-15(18)7-19(23)20(13)21(32)28-16(11-30)9-26-22(27-12-24)29-6-4-17(10-29)33-14(2)31/h7,11,16-17,25H,3-6,8-10H2,1-2H3,(H,26,27)(H,28,32)/t16-,17-/m0/s1
InChIKeyXOXKCTMQSHWGNO-IRXDYDNUSA-N
MW474.95 g/mol
LogP0.66
Rot. Bonds6

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

[(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate (PubChem CID 88910528) has the molecular formula C22H27ClN6O4 and a molecular weight of 474.95 g/mol. Its IUPAC name is [(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate
PubChem CID88910528
Molecular FormulaC22H27ClN6O4
Molecular Weight474.95 g/mol
Exact Mass474.18
IUPAC Name[(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-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)CCNC3)NC#N)C1
InChIInChI=1S/C22H27ClN6O4/c1-13-18-3-5-25-8-15(18)7-19(23)20(13)21(32)28-16(11-30)9-26-22(27-12-24)29-6-4-17(10-29)33-14(2)31/h7,11,16-17,25H,3-6,8-10H2,1-2H3,(H,26,27)(H,28,32)/t16-,17-/m0/s1
InChIKeyXOXKCTMQSHWGNO-IRXDYDNUSA-N
XLogP0.66
TPSA135.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 50.66
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'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate (CID 88910528) is [(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-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-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-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)CCNC3)NC#N)C1.
What is the InChIKey of [(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
The InChIKey is XOXKCTMQSHWGNO-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H27ClN6O4/c1-13-18-3-5-25-8-15(18)7-19(23)20(13)21(32)28-16(11-30)9-26-22(27-12-24)29-6-4-17(10-29)33-14(2)31/h7,11,16-17,25H,3-6,8-10H2,1-2H3,(H,26,27)(H,28,32)/t16-,17-/m0/s1.
What are the key properties of [(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate?
[(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate has a molecular weight of 474.95 g/mol, XLogP of 0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[N'-[(2S)-2-[(7-chloro-5-methyl-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-oxopropyl]-N-cyanocarbamimidoyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 88910528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).