(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C24H35N3O6 — CID 11762312

IUPAC(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H](C(N)=O)C[C@H]2CC[C@@H](O)C[C@H]21
InChIInChI=1S/C24H35N3O6/c1-13(2)9-18(26-23(32)21(30)10-14-3-6-16(28)7-4-14)24(33)27-19-12-17(29)8-5-15(19)11-20(27)22(25)31/h3-4,6-7,13,15,17-21,28-30H,5,8-12H2,1-2H3,(H2,25,31)(H,26,32)/t15-,17-,18-,19-,20-,21+/m1/s1
InChIKeyFEBDAAYWFMTVBF-KAUTUKSKSA-N
MW461.56 g/mol
LogP0.44
Rot. Bonds8

About (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 11762312) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID11762312
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCC(C)C[C@@H](NC(=O)[C@@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H](C(N)=O)C[C@H]2CC[C@@H](O)C[C@H]21
InChIInChI=1S/C24H35N3O6/c1-13(2)9-18(26-23(32)21(30)10-14-3-6-16(28)7-4-14)24(33)27-19-12-17(29)8-5-15(19)11-20(27)22(25)31/h3-4,6-7,13,15,17-21,28-30H,5,8-12H2,1-2H3,(H2,25,31)(H,26,32)/t15-,17-,18-,19-,20-,21+/m1/s1
InChIKeyFEBDAAYWFMTVBF-KAUTUKSKSA-N
XLogP0.44
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 50.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(3S)-3-[[(2S,3aS,6R,7aS)-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-6-(diaminomethylideneamino)hexanoic acid
CID 101408545
(2R,3aS,6R,7aS)-N-[(2R,3S)-1-carbamimidoyl-2-hydroxypiperidin-3-yl]-6-hydroxy-1-[(2S)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163142215
1-[2-[[3-(3-bromo-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 78160240
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11721601
(2S,3aS,6S,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-2-carboxamide
CID 24886223
(2S,3aS,6R,7aS)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2R,3R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163105367
N-[4-[carbamimidoyl(3-methylbut-2-enyl)amino]butyl]-6-hydroxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163172146
(2S,3aS,6R,7aS)-N-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethyl]-6-hydroxy-1-[2-[[(2R)-2-hydroxy-3-phenylpropanoyl]amino]-3-phenylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 10100363
(3aS,7aS)-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 163194731
2-[2-methyl-3-(4-methylphenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 21338970
6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-5-octanoyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146684794
6-[[2-[4-(diaminomethylideneamino)butylcarbamoyl]-5-heptanoyloxy-1-[2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 146684796

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 11762312) is (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CC(C)C[C@@H](NC(=O)[C@@H](O)Cc1ccc(O)cc1)C(=O)N1[C@@H](C(N)=O)C[C@H]2CC[C@@H](O)C[C@H]21.
What is the InChIKey of (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is FEBDAAYWFMTVBF-KAUTUKSKSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-13(2)9-18(26-23(32)21(30)10-14-3-6-16(28)7-4-14)24(33)27-19-12-17(29)8-5-15(19)11-20(27)22(25)31/h3-4,6-7,13,15,17-21,28-30H,5,8-12H2,1-2H3,(H2,25,31)(H,26,32)/t15-,17-,18-,19-,20-,21+/m1/s1.
What are the key properties of (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 0.44, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6R,7aR)-6-hydroxy-1-[(2R)-2-[[(2S)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 11762312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).