(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide

C42H56F2N8O5 — CID 118736405

IUPAC(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIInChI=1S/C42H56F2N8O5/c43-30-16-14-26(23-31(30)44)24-34(41(56)49-33(39(46)54)11-5-6-19-45)50-42(57)36-12-8-21-52(36)37(53)13-2-1-7-20-47-40(55)27-15-17-35-38-29(18-22-51(35)25-27)28-9-3-4-10-32(28)48-38/h3-4,9-10,14,16,23,27,33-36,48H,1-2,5-8,11-13,15,17-22,24-25,45H2,(H2,46,54)(H,47,55)(H,49,56)(H,50,57)/t27-,33-,34-,35+,36-/m0/s1
InChIKeyTXVUROLPUDSHNS-IRUKTGRDSA-N
MW790.96 g/mol
LogP3.25
Rot. Bonds18

About (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide

(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide (PubChem CID 118736405) has the molecular formula C42H56F2N8O5 and a molecular weight of 790.96 g/mol. Its IUPAC name is (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide.

Molecular Properties

Compound Name(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide
PubChem CID118736405
Molecular FormulaC42H56F2N8O5
Molecular Weight790.96 g/mol
Exact Mass790.43
IUPAC Name(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide
SMILESNCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIInChI=1S/C42H56F2N8O5/c43-30-16-14-26(23-31(30)44)24-34(41(56)49-33(39(46)54)11-5-6-19-45)50-42(57)36-12-8-21-52(36)37(53)13-2-1-7-20-47-40(55)27-15-17-35-38-29(18-22-51(35)25-27)28-9-3-4-10-32(28)48-38/h3-4,9-10,14,16,23,27,33-36,48H,1-2,5-8,11-13,15,17-22,24-25,45H2,(H2,46,54)(H,47,55)(H,49,56)(H,50,57)/t27-,33-,34-,35+,36-/m0/s1
InChIKeyTXVUROLPUDSHNS-IRUKTGRDSA-N
XLogP3.25
TPSA195.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.96
LogP ≤ 53.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide?
The IUPAC name of (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide (CID 118736405) is (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide.
What is the SMILES notation for (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide?
The canonical SMILES for (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide is NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O.
What is the InChIKey of (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide?
The InChIKey is TXVUROLPUDSHNS-IRUKTGRDSA-N. The full InChI is InChI=1S/C42H56F2N8O5/c43-30-16-14-26(23-31(30)44)24-34(41(56)49-33(39(46)54)11-5-6-19-45)50-42(57)36-12-8-21-52(36)37(53)13-2-1-7-20-47-40(55)27-15-17-35-38-29(18-22-51(35)25-27)28-9-3-4-10-32(28)48-38/h3-4,9-10,14,16,23,27,33-36,48H,1-2,5-8,11-13,15,17-22,24-25,45H2,(H2,46,54)(H,47,55)(H,49,56)(H,50,57)/t27-,33-,34-,35+,36-/m0/s1.
What are the key properties of (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide?
(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide has a molecular weight of 790.96 g/mol, XLogP of 3.25, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide is sourced from PubChem (CID 118736405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).