(2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide

C26H34F2N4O5 — CID 163252969

IUPAC(2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide
SMILESCC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCCCCC(=O)N21
InChIInChI=1S/C26H34F2N4O5/c1-15(33)21(14-16-7-9-18(27)19(28)13-16)31-25(36)20(10-12-23(29)34)30-26(37)22-11-8-17-5-3-2-4-6-24(35)32(17)22/h7,9,13,17,20-22H,2-6,8,10-12,14H2,1H3,(H2,29,34)(H,30,37)(H,31,36)/t17-,20-,21-,22-/m0/s1
InChIKeyJXMNVOYDPAYWSF-MQGJPIDWSA-N
MW520.58 g/mol
LogP1.66
Rot. Bonds10

About (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide

(2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide (PubChem CID 163252969) has the molecular formula C26H34F2N4O5 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide
PubChem CID163252969
Molecular FormulaC26H34F2N4O5
Molecular Weight520.58 g/mol
Exact Mass520.25
IUPAC Name(2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide
SMILESCC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCCCCC(=O)N21
InChIInChI=1S/C26H34F2N4O5/c1-15(33)21(14-16-7-9-18(27)19(28)13-16)31-25(36)20(10-12-23(29)34)30-26(37)22-11-8-17-5-3-2-4-6-24(35)32(17)22/h7,9,13,17,20-22H,2-6,8,10-12,14H2,1H3,(H2,29,34)(H,30,37)(H,31,36)/t17-,20-,21-,22-/m0/s1
InChIKeyJXMNVOYDPAYWSF-MQGJPIDWSA-N
XLogP1.66
TPSA138.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(3R,9aR)-2,2-dimethyl-5-oxo-3,6,7,8,9,9a-hexahydro-[1,3]thiazolo[3,2-a]azepine-3-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167109365
(4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide
CID 11285913
[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
CID 172966538
[4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
CID 167707046
3-acetyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-6-one;(2-carbamoyl-1H-indole-5-carbonyl)phosphonous acid;N-[1-(3,4-difluorophenyl)propan-2-yl]-2-formamidopentanediamide;2-methylpropanal
CID 169213997
(2S)-2-[[(5S,8S,10aR)-5-amino-3-(2-cyclohexylacetyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-methylsulfonylphenyl)methyl]pentanediamide
CID 170209510
(2S)-2-[[(5S,8S,10aR)-5-methyl-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-[(4-propan-2-ylphenyl)methyl]pentanediamide
CID 174168777
2-acetamido-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3,4-difluorophenyl)propanamide
CID 155900097
(4S,7S,9aR)-N-[(2R)-1-[[(2R)-1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]-7-[[(2R)-3-cyclohexyl-2-[5-(diaminomethylideneamino)pentanoylamino]propanoyl]amino]-6-oxo-1,2,3,4,7,8,9,9a-octahydroquinolizine-4-carboxamide
CID 90663950
5-[3-[[(3S,6S)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-3-oxopropyl]-2-hydroxybenzoic acid
CID 46841266
diethyl 2-[4-[(2R)-2-[[(3S,6S)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-4-oxopentyl]phenoxy]propanedioate
CID 58572917
5-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18490604

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide (CID 163252969) is (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide is CC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCCCCC(=O)N21.
What is the InChIKey of (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide?
The InChIKey is JXMNVOYDPAYWSF-MQGJPIDWSA-N. The full InChI is InChI=1S/C26H34F2N4O5/c1-15(33)21(14-16-7-9-18(27)19(28)13-16)31-25(36)20(10-12-23(29)34)30-26(37)22-11-8-17-5-3-2-4-6-24(35)32(17)22/h7,9,13,17,20-22H,2-6,8,10-12,14H2,1H3,(H2,29,34)(H,30,37)(H,31,36)/t17-,20-,21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide?
(2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide has a molecular weight of 520.58 g/mol, XLogP of 1.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,10aS)-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-[(2S)-1-(3,4-difluorophenyl)-3-oxobutan-2-yl]pentanediamide is sourced from PubChem (CID 163252969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).