(3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile

C23H29N5O3 — CID 176768492

IUPAC(3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESCC(=O)N1CC[C@H](N)C(=O)N2[C@H](CC[C@H]2C(=O)N2C[C@H](c3ccccc3)[C@@H](C#N)C2)C1
InChIInChI=1S/C23H29N5O3/c1-15(29)26-10-9-20(25)22(30)28-18(13-26)7-8-21(28)23(31)27-12-17(11-24)19(14-27)16-5-3-2-4-6-16/h2-6,17-21H,7-10,12-14,25H2,1H3/t17-,18+,19+,20-,21-/m0/s1
InChIKeyFZVHNGKXYGQGRA-ZPAWYTMASA-N
MW423.52 g/mol
LogP0.69
Rot. Bonds2

About (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile

(3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile (PubChem CID 176768492) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
PubChem CID176768492
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name(3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
SMILESCC(=O)N1CC[C@H](N)C(=O)N2[C@H](CC[C@H]2C(=O)N2C[C@H](c3ccccc3)[C@@H](C#N)C2)C1
InChIInChI=1S/C23H29N5O3/c1-15(29)26-10-9-20(25)22(30)28-18(13-26)7-8-21(28)23(31)27-12-17(11-24)19(14-27)16-5-3-2-4-6-16/h2-6,17-21H,7-10,12-14,25H2,1H3/t17-,18+,19+,20-,21-/m0/s1
InChIKeyFZVHNGKXYGQGRA-ZPAWYTMASA-N
XLogP0.69
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile with MolForge

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Related Compounds

1-[(3S,6S,10aS)-6-amino-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 172635074
(3R)-1-[(8S,10aR)-2-acetyl-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 170222843
(3S,4R)-1-[(5R,8S,10aR)-5-amino-3,6-dioxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[2,1-d][1,5]thiazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 176768485
(3S,4R)-1-[(1R,2R,8S,11S)-8-amino-4-methyl-9-oxo-4,10-diazatricyclo[8.3.0.02,6]tridecane-11-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 178077602
[[2-[[(5S,8S,10aR)-3-acetyl-8-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 176768534
(3S,4R)-1-[(3S)-oxane-3-carbonyl]-4-phenylpyrrolidine-3-carbonitrile
CID 125144231
[(R)-[2-[[(5S,8S,10aR)-8-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-3-ethyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176768593
[[2-[[(3S,6S,11aS)-3-[(3R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 168980804
[[2-[[(3S,6S,8S,10aR)-3-[(3R,4S)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-8-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 170031122
benzyl (3S,4R)-3-cyano-4-phenylpyrrolidine-1-carboxylate
CID 66510827
[[2-[[(4S,7S,10aS)-4-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-2-methyl-6-oxo-1,3,4,7,8,9,10,10a-octahydropyrazino[1,2-a]azepin-7-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
CID 178069763
[[2-[[(3S,6S,9R,10aR)-3-[(3S,4R)-3-cyano-4-phenylpyrrolidine-1-carbonyl]-9-ethyl-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-fluoromethyl]phosphonic acid
CID 176805625

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The IUPAC name of (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile (CID 176768492) is (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The canonical SMILES for (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile is CC(=O)N1CC[C@H](N)C(=O)N2[C@H](CC[C@H]2C(=O)N2C[C@H](c3ccccc3)[C@@H](C#N)C2)C1.
What is the InChIKey of (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
The InChIKey is FZVHNGKXYGQGRA-ZPAWYTMASA-N. The full InChI is InChI=1S/C23H29N5O3/c1-15(29)26-10-9-20(25)22(30)28-18(13-26)7-8-21(28)23(31)27-12-17(11-24)19(14-27)16-5-3-2-4-6-16/h2-6,17-21H,7-10,12-14,25H2,1H3/t17-,18+,19+,20-,21-/m0/s1.
What are the key properties of (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile?
(3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile has a molecular weight of 423.52 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(5S,8S,10aR)-2-acetyl-5-amino-6-oxo-1,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,4]diazocine-8-carbonyl]-4-phenylpyrrolidine-3-carbonitrile is sourced from PubChem (CID 176768492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).