(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide

C26H34N4O2 — CID 44590215

IUPAC(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1
InChIInChI=1S/C26H34N4O2/c1-2-22(27)25(31)28-20-13-14-21-15-16-23(30(21)17-20)26(32)29-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-24H,2,13-17,27H2,1H3,(H,28,31)(H,29,32)/t20-,21-,22-,23-/m0/s1
InChIKeyAYYVLQZMTIGZEW-MLCQCVOFSA-N
MW434.58 g/mol
LogP2.74
Rot. Bonds7

About (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide

(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide (PubChem CID 44590215) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
PubChem CID44590215
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
SMILESCC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1
InChIInChI=1S/C26H34N4O2/c1-2-22(27)25(31)28-20-13-14-21-15-16-23(30(21)17-20)26(32)29-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-24H,2,13-17,27H2,1H3,(H,28,31)(H,29,32)/t20-,21-,22-,23-/m0/s1
InChIKeyAYYVLQZMTIGZEW-MLCQCVOFSA-N
XLogP2.74
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,6S,7R,9aS)-7-(acetamidomethyl)-6-(2-aminobutanoylamino)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70845256
(3S,6S,7S)-6-(2-aminobutanoylamino)-7-(2-aminoethyl)-N-benzhydryl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 71014996
(3S,6S,8aS)-6-[[(2S)-2-aminopentanoyl]amino]-N-benzyl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide
CID 44590212
(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-(formamidomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 89025255
6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(benzylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 143802250
[(3S,6S,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-3-(benzhydrylcarbamoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methyl 2-aminoacetate
CID 71015055
(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-5-oxo-7-[(prop-2-ynoylamino)methyl]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 59542173
(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-7-[(ethylcarbamothioylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide chloride
CID 158658525
6-(2-aminobutanoylamino)-N-benzhydryl-7-[(benzylcarbamoylamino)methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 74960707
6-(2-aminobutanoylamino)-N-benzhydryl-7-[[(4-methylphenyl)sulfonylamino]methyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 74960705
(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155554585
(3S,6S,9aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;hydrochloride
CID 162332285

Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide?
The IUPAC name of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide (CID 44590215) is (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide.
What is the SMILES notation for (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide?
The canonical SMILES for (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide is CC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1.
What is the InChIKey of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide?
The InChIKey is AYYVLQZMTIGZEW-MLCQCVOFSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-2-22(27)25(31)28-20-13-14-21-15-16-23(30(21)17-20)26(32)29-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20-24H,2,13-17,27H2,1H3,(H,28,31)(H,29,32)/t20-,21-,22-,23-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide?
(3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-[[(2S)-2-aminobutanoyl]amino]-N-benzhydryl-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxamide is sourced from PubChem (CID 44590215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).