(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C26H33N5O3 — CID 175861803

IUPAC(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C26H33N5O3/c1-18(27-2)24(32)29-22-17-28-16-15-21-13-14-23(31(21)25(22)33)26(34)30(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-23,27-28H,13-17H2,1-2H3,(H,29,32)/t18-,21+,22-,23-/m0/s1
InChIKeyVADVLMLBJLCTSS-AWDZXFJFSA-N
MW463.58 g/mol
LogP1.80
Rot. Bonds6

About (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 175861803) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

Compound Name(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
PubChem CID175861803
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C26H33N5O3/c1-18(27-2)24(32)29-22-17-28-16-15-21-13-14-23(31(21)25(22)33)26(34)30(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-23,27-28H,13-17H2,1-2H3,(H,29,32)/t18-,21+,22-,23-/m0/s1
InChIKeyVADVLMLBJLCTSS-AWDZXFJFSA-N
XLogP1.80
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide with MolForge

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Related Compounds

(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790258
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
(3S,6S,11aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxamide
CID 59207969
(5S,8S,10aR)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-5-(methylamino)-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790150
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfinyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058599
tert-butyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 171789957
(5S,8S,10aR)-N-benzhydryl-5-[2-(methylamino)propanoylamino]-3-methylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058584
ethyl N-[(2S)-1-[[(5S,8S,10aR)-8-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 174255368
(5S,10aR)-3-[[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]methyl]phenyl]methyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 59705690
(4S,7S,9aR)-N-benzhydryl-4-[[(2S)-2-(methylamino)propanoyl]amino]-2-(3-methylbutanoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
CID 146332127
(6S,9S,11aR)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-7-oxo-2,4,5,6,9,10,11,11a-octahydro-1H-pyrrolo[1,2-a][1,5]diazonine-9-carboxamide
CID 155139120
(5S,8S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 56945269

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The IUPAC name of (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 175861803) is (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide.
What is the SMILES notation for (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The canonical SMILES for (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The InChIKey is VADVLMLBJLCTSS-AWDZXFJFSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-18(27-2)24(32)29-22-17-28-16-15-21-13-14-23(31(21)25(22)33)26(34)30(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-23,27-28H,13-17H2,1-2H3,(H,29,32)/t18-,21+,22-,23-/m0/s1.
What are the key properties of (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
(5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,10aR)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N,N-diphenyl-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 175861803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).