(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-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

C44H59N9O5 — CID 118736404

IUPAC(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIInChI=1S/C44H59N9O5/c45-21-8-7-15-35(41(46)55)50-43(57)36(25-29-26-48-33-13-5-3-11-30(29)33)51-44(58)38-16-10-23-53(38)39(54)17-2-1-9-22-47-42(56)28-18-19-37-40-32(20-24-52(37)27-28)31-12-4-6-14-34(31)49-40/h3-6,11-14,26,28,35-38,48-49H,1-2,7-10,15-25,27,45H2,(H2,46,55)(H,47,56)(H,50,57)(H,51,58)/t28-,35-,36-,37+,38-/m0/s1
InChIKeyOURUSCSRIFGGEV-QGYMOPKUSA-N
MW794.01 g/mol
LogP3.45
Rot. Bonds18

About (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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 118736404) has the molecular formula C44H59N9O5 and a molecular weight of 794.01 g/mol. Its IUPAC name is (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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 CID118736404
Molecular FormulaC44H59N9O5
Molecular Weight794.01 g/mol
Exact Mass793.46
IUPAC Name(3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)CCCCCNC(=O)[C@H]1CC[C@@H]2c3[nH]c4ccccc4c3CCN2C1)C(N)=O
InChIInChI=1S/C44H59N9O5/c45-21-8-7-15-35(41(46)55)50-43(57)36(25-29-26-48-33-13-5-3-11-30(29)33)51-44(58)38-16-10-23-53(38)39(54)17-2-1-9-22-47-42(56)28-18-19-37-40-32(20-24-52(37)27-28)31-12-4-6-14-34(31)49-40/h3-6,11-14,26,28,35-38,48-49H,1-2,7-10,15-25,27,45H2,(H2,46,55)(H,47,56)(H,50,57)(H,51,58)/t28-,35-,36-,37+,38-/m0/s1
InChIKeyOURUSCSRIFGGEV-QGYMOPKUSA-N
XLogP3.45
TPSA211.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds18
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)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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 118736404) is (3S,12bR)-N-[6-[(2S)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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](Cc1c[nH]c2ccccc12)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-(1H-indol-3-yl)-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 OURUSCSRIFGGEV-QGYMOPKUSA-N. The full InChI is InChI=1S/C44H59N9O5/c45-21-8-7-15-35(41(46)55)50-43(57)36(25-29-26-48-33-13-5-3-11-30(29)33)51-44(58)38-16-10-23-53(38)39(54)17-2-1-9-22-47-42(56)28-18-19-37-40-32(20-24-52(37)27-28)31-12-4-6-14-34(31)49-40/h3-6,11-14,26,28,35-38,48-49H,1-2,7-10,15-25,27,45H2,(H2,46,55)(H,47,56)(H,50,57)(H,51,58)/t28-,35-,36-,37+,38-/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-(1H-indol-3-yl)-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-(1H-indol-3-yl)-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 794.01 g/mol, XLogP of 3.45, 18 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)-2-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-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 118736404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).