1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C25H36N2O8 — CID 70398053

IUPAC1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)OC(CO)CO)C(=O)N1[C@@H](OC(=O)O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C25H36N2O8/c1-16(23(30)27-21-10-6-5-9-18(21)13-22(27)35-25(32)33)26-20(24(31)34-19(14-28)15-29)12-11-17-7-3-2-4-8-17/h2-4,7-8,16,18-22,26,28-29H,5-6,9-15H2,1H3,(H,32,33)/t16-,18+,20-,21-,22-/m0/s1
InChIKeyKPTBXHNJKIWKRQ-VJMBVAOUSA-N
MW492.57 g/mol
LogP1.67
Rot. Bonds11

About 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 70398053) has the molecular formula C25H36N2O8 and a molecular weight of 492.57 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
PubChem CID70398053
Molecular FormulaC25H36N2O8
Molecular Weight492.57 g/mol
Exact Mass492.25
IUPAC Name1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)OC(CO)CO)C(=O)N1[C@@H](OC(=O)O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C25H36N2O8/c1-16(23(30)27-21-10-6-5-9-18(21)13-22(27)35-25(32)33)26-20(24(31)34-19(14-28)15-29)12-11-17-7-3-2-4-8-17/h2-4,7-8,16,18-22,26,28-29H,5-6,9-15H2,1H3,(H,32,33)/t16-,18+,20-,21-,22-/m0/s1
InChIKeyKPTBXHNJKIWKRQ-VJMBVAOUSA-N
XLogP1.67
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2S)-2-[[(2S)-1-[(2S,3aS,7aS)-2-phenylmethoxycarbonyloxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70424462
ethyl (2S)-2-[[(2R)-1-[(2S)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 155537839
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
ethyl (2S)-2-[[(2S)-1-[2-(2-methoxy-2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70323782
(4-methyl-4-nitroso-2,3-dioxopentyl) (2S)-2-[[(2S)-1-[2-(dihydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 59880373
(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 24954764
diazanium;(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 91971498

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 70398053) is 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is C[C@H](N[C@@H](CCc1ccccc1)C(=O)OC(CO)CO)C(=O)N1[C@@H](OC(=O)O)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is KPTBXHNJKIWKRQ-VJMBVAOUSA-N. The full InChI is InChI=1S/C25H36N2O8/c1-16(23(30)27-21-10-6-5-9-18(21)13-22(27)35-25(32)33)26-20(24(31)34-19(14-28)15-29)12-11-17-7-3-2-4-8-17/h2-4,7-8,16,18-22,26,28-29H,5-6,9-15H2,1H3,(H,32,33)/t16-,18+,20-,21-,22-/m0/s1.
What are the key properties of 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 492.57 g/mol, XLogP of 1.67, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl (2S)-2-[[(2S)-1-[(2S,3aR,7aS)-2-carboxyoxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 70398053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).