(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

C30H32ClF2N5O4 — CID 170208122

IUPAC(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
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(C)c3ccc(Cl)cc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(C)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C30H32ClF2N5O4/c1-17(39)37-13-12-22-9-11-26(29(42)36(3)21-7-5-20(31)6-8-21)38(22)28(41)25(16-37)35-27(40)24-15-18-14-19(30(2,32)33)4-10-23(18)34-24/h4-8,10,14-15,22,25-26,34H,9,11-13,16H2,1-3H3,(H,35,40)/t22-,25+,26+/m1/s1
InChIKeySSOLKFBSGJRDLO-RZFJZAQRSA-N
MW600.07 g/mol
LogP4.31
Rot. Bonds5

About (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

(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 (PubChem CID 170208122) has the molecular formula C30H32ClF2N5O4 and a molecular weight of 600.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170208122
Molecular FormulaC30H32ClF2N5O4
Molecular Weight600.07 g/mol
Exact Mass599.21
IUPAC Name(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
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(C)c3ccc(Cl)cc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(C)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C30H32ClF2N5O4/c1-17(39)37-13-12-22-9-11-26(29(42)36(3)21-7-5-20(31)6-8-21)38(22)28(41)25(16-37)35-27(40)24-15-18-14-19(30(2,32)33)4-10-23(18)34-24/h4-8,10,14-15,22,25-26,34H,9,11-13,16H2,1-3H3,(H,35,40)/t22-,25+,26+/m1/s1
InChIKeySSOLKFBSGJRDLO-RZFJZAQRSA-N
XLogP4.31
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.07
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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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
(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
[[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-[[(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-[[(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-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-[[(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
[[2-[[(5S,8S,10aR)-3-acetyl-8-[methyl(phenyl)carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]thieno[2,3-b]pyridin-5-yl]-difluoromethyl]phosphonic acid
CID 176768508
[[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
(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
[2-[[(10aR)-3-acetyl-8-[2-[2-[3-(4-amino-4-oxobutyl)-2-chlorophenyl]ethyl-(3-amino-3-oxopropyl)amino]acetyl]-6-oxo-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 170640231

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(C)c3ccc(Cl)cc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(C)(F)F)ccc3[nH]2)C1.
What is the InChIKey of (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?
The InChIKey is SSOLKFBSGJRDLO-RZFJZAQRSA-N. The full InChI is InChI=1S/C30H32ClF2N5O4/c1-17(39)37-13-12-22-9-11-26(29(42)36(3)21-7-5-20(31)6-8-21)38(22)28(41)25(16-37)35-27(40)24-15-18-14-19(30(2,32)33)4-10-23(18)34-24/h4-8,10,14-15,22,25-26,34H,9,11-13,16H2,1-3H3,(H,35,40)/t22-,25+,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.07 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170208122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).