(3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide

C44H59N9O5 — CID 118736407

IUPAC(3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide
SMILESCCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIInChI=1S/C44H59N9O5/c1-2-3-13-35(43(57)51-36(22-28-24-48-33-14-8-6-11-30(28)33)44(58)53-26-29(45)23-38(53)41(46)55)49-39(54)16-5-4-10-20-47-42(56)27-17-18-37-40-32(19-21-52(37)25-27)31-12-7-9-15-34(31)50-40/h6-9,11-12,14-15,24,27,29,35-38,48,50H,2-5,10,13,16-23,25-26,45H2,1H3,(H2,46,55)(H,47,56)(H,49,54)(H,51,57)/t27-,29-,35-,36-,37+,38-/m0/s1
InChIKeyMWJBXTLFRLDENI-MYLNZVDJSA-N
MW794.01 g/mol
LogP3.45
Rot. Bonds17

About (3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide

(3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide (PubChem CID 118736407) has the molecular formula C44H59N9O5 and a molecular weight of 794.01 g/mol. Its IUPAC name is (3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide
PubChem CID118736407
Molecular FormulaC44H59N9O5
Molecular Weight794.01 g/mol
Exact Mass793.46
IUPAC Name(3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide
SMILESCCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O
InChIInChI=1S/C44H59N9O5/c1-2-3-13-35(43(57)51-36(22-28-24-48-33-14-8-6-11-30(28)33)44(58)53-26-29(45)23-38(53)41(46)55)49-39(54)16-5-4-10-20-47-42(56)27-17-18-37-40-32(19-21-52(37)25-27)31-12-7-9-15-34(31)50-40/h6-9,11-12,14-15,24,27,29,35-38,48,50H,2-5,10,13,16-23,25-26,45H2,1H3,(H2,46,55)(H,47,56)(H,49,54)(H,51,57)/t27-,29-,35-,36-,37+,38-/m0/s1
InChIKeyMWJBXTLFRLDENI-MYLNZVDJSA-N
XLogP3.45
TPSA211.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.01
LogP ≤ 53.45
H-Bond Donors ≤ 57
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)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide (CID 118736407) is (3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-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)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide is CCCC[C@H](NC(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](N)C[C@H]1C(N)=O.
What is the InChIKey of (3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide?
The InChIKey is MWJBXTLFRLDENI-MYLNZVDJSA-N. The full InChI is InChI=1S/C44H59N9O5/c1-2-3-13-35(43(57)51-36(22-28-24-48-33-14-8-6-11-30(28)33)44(58)53-26-29(45)23-38(53)41(46)55)49-39(54)16-5-4-10-20-47-42(56)27-17-18-37-40-32(19-21-52(37)25-27)31-12-7-9-15-34(31)50-40/h6-9,11-12,14-15,24,27,29,35-38,48,50H,2-5,10,13,16-23,25-26,45H2,1H3,(H2,46,55)(H,47,56)(H,49,54)(H,51,57)/t27-,29-,35-,36-,37+,38-/m0/s1.
What are the key properties of (3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide?
(3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide has a molecular weight of 794.01 g/mol, XLogP of 3.45, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12bR)-N-[6-[[(2S)-1-[[(2S)-1-[(2S,4S)-4-amino-2-carbamoylpyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-3-carboxamide is sourced from PubChem (CID 118736407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).