(8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C30H38F2N6O5 — CID 169170827

IUPAC(8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCC(=O)N[C@H]1CCC[C@@H]1NC(=O)[C@@H]1CC[C@@H]2CCN(C(C)=O)CC(NC(=O)c3cc4cc(C(C)(F)F)ccc4[nH]3)C(=O)N21
InChIInChI=1S/C30H38F2N6O5/c1-16(39)33-22-5-4-6-23(22)35-28(42)26-10-8-20-11-12-37(17(2)40)15-25(29(43)38(20)26)36-27(41)24-14-18-13-19(30(3,31)32)7-9-21(18)34-24/h7,9,13-14,20,22-23,25-26,34H,4-6,8,10-12,15H2,1-3H3,(H,33,39)(H,35,42)(H,36,41)/t20-,22+,23+,25?,26+/m1/s1
InChIKeyZUBSZRSJWOSLKH-WSNWBORYSA-N
MW600.67 g/mol
LogP2.16
Rot. Bonds6

About (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 169170827) has the molecular formula C30H38F2N6O5 and a molecular weight of 600.67 g/mol. Its IUPAC name is (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

Compound Name(8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
PubChem CID169170827
Molecular FormulaC30H38F2N6O5
Molecular Weight600.67 g/mol
Exact Mass600.29
IUPAC Name(8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILESCC(=O)N[C@H]1CCC[C@@H]1NC(=O)[C@@H]1CC[C@@H]2CCN(C(C)=O)CC(NC(=O)c3cc4cc(C(C)(F)F)ccc4[nH]3)C(=O)N21
InChIInChI=1S/C30H38F2N6O5/c1-16(39)33-22-5-4-6-23(22)35-28(42)26-10-8-20-11-12-37(17(2)40)15-25(29(43)38(20)26)36-27(41)24-14-18-13-19(30(3,31)32)7-9-21(18)34-24/h7,9,13-14,20,22-23,25-26,34H,4-6,8,10-12,15H2,1-3H3,(H,33,39)(H,35,42)(H,36,41)/t20-,22+,23+,25?,26+/m1/s1
InChIKeyZUBSZRSJWOSLKH-WSNWBORYSA-N
XLogP2.16
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide 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

(5S,8S,10aR)-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-N,N-diphenyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 170208104
(5S,8S,10aR)-3-acetyl-N-(4-chlorophenyl)-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-N-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 170208122
[[2-[[(5S,8S,10aR)-3-acetyl-8-(morpholine-4-carbonyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 169067058
[[2-[[(8S,10aR)-3-acetyl-8-[cyclohexyl(methyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 169171137
[[2-[[(8S,10aR)-3-acetyl-6-oxo-8-[(2S)-2-phenylpyrrolidine-1-carbonyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 169171182
[[2-[[3-acetyl-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 155908841
[[2-[[(5S,8S,10aR)-3-acetyl-8-[(4-bromophenyl)-phenylcarbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 169067057
[[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
CID 170224073
(2S)-2-[[(5S,8S,10aR)-3-acetyl-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167395926
[2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
CID 170204313
(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide
CID 164987370
(3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 164988817

Frequently Asked Questions

What is the IUPAC name of (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The IUPAC name of (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 169170827) is (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.
What is the SMILES notation for (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The canonical SMILES for (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is CC(=O)N[C@H]1CCC[C@@H]1NC(=O)[C@@H]1CC[C@@H]2CCN(C(C)=O)CC(NC(=O)c3cc4cc(C(C)(F)F)ccc4[nH]3)C(=O)N21.
What is the InChIKey of (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
The InChIKey is ZUBSZRSJWOSLKH-WSNWBORYSA-N. The full InChI is InChI=1S/C30H38F2N6O5/c1-16(39)33-22-5-4-6-23(22)35-28(42)26-10-8-20-11-12-37(17(2)40)15-25(29(43)38(20)26)36-27(41)24-14-18-13-19(30(3,31)32)7-9-21(18)34-24/h7,9,13-14,20,22-23,25-26,34H,4-6,8,10-12,15H2,1-3H3,(H,33,39)(H,35,42)(H,36,41)/t20-,22+,23+,25?,26+/m1/s1.
What are the key properties of (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?
(8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 600.67 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10aR)-N-[(1S,2S)-2-acetamidocyclopentyl]-3-acetyl-5-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 169170827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).