(6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C71H90N6O9 — CID 158704237

IUPAC(6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1.CNC(=O)CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC.Cn1c2c(c3cc(C(=O)O)ccc31)C[C@H](C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O4.C26H30N2O2.C19H23NO3/c1-27-25(31)9-6-20(16-30)28(2)26(32)19-5-8-24-22(15-19)21-14-18(4-7-23(21)29(24)3)17-10-12-33-13-11-17;1-27-24(18-19-25(29)28-2)20-30-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h5,8,15,17-18,20,30H,4,6-7,9-14,16H2,1-3H3,(H,27,31);3-17,24,27H,18-20H2,1-2H3,(H,28,29);3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)/t18-,20+;24-;13-/m101/s1
InChIKeyIHXMYQNMLIOBMU-DDDNKZOVSA-N
MW1171.53 g/mol
LogP10.19
Rot. Bonds19

About (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

(6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 158704237) has the molecular formula C71H90N6O9 and a molecular weight of 1171.53 g/mol. Its IUPAC name is (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID158704237
Molecular FormulaC71H90N6O9
Molecular Weight1171.53 g/mol
Exact Mass1170.68
IUPAC Name(6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1.CNC(=O)CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC.Cn1c2c(c3cc(C(=O)O)ccc31)C[C@H](C1CCOCC1)CC2
InChIInChI=1S/C26H37N3O4.C26H30N2O2.C19H23NO3/c1-27-25(31)9-6-20(16-30)28(2)26(32)19-5-8-24-22(15-19)21-14-18(4-7-23(21)29(24)3)17-10-12-33-13-11-17;1-27-24(18-19-25(29)28-2)20-30-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h5,8,15,17-18,20,30H,4,6-7,9-14,16H2,1-3H3,(H,27,31);3-17,24,27H,18-20H2,1-2H3,(H,28,29);3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)/t18-,20+;24-;13-/m101/s1
InChIKeyIHXMYQNMLIOBMU-DDDNKZOVSA-N
XLogP10.19
TPSA185.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.53
LogP ≤ 510.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 158704237) is (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1.CNC(=O)CC[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)NC.Cn1c2c(c3cc(C(=O)O)ccc31)C[C@H](C1CCOCC1)CC2.
What is the InChIKey of (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is IHXMYQNMLIOBMU-DDDNKZOVSA-N. The full InChI is InChI=1S/C26H37N3O4.C26H30N2O2.C19H23NO3/c1-27-25(31)9-6-20(16-30)28(2)26(32)19-5-8-24-22(15-19)21-14-18(4-7-23(21)29(24)3)17-10-12-33-13-11-17;1-27-24(18-19-25(29)28-2)20-30-26(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h5,8,15,17-18,20,30H,4,6-7,9-14,16H2,1-3H3,(H,27,31);3-17,24,27H,18-20H2,1-2H3,(H,28,29);3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)/t18-,20+;24-;13-/m101/s1.
What are the key properties of (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
(6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 1171.53 g/mol, XLogP of 10.19, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(2S)-1-hydroxy-5-(methylamino)-5-oxopentan-2-yl]-N,9-dimethyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxamide;(4S)-N-methyl-4-(methylamino)-5-trityloxypentanamide;(6R)-9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 158704237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).