(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

C35H35F2N5O4 — CID 170208104

IUPAC(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
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(C)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C35H35F2N5O4/c1-22(43)40-18-17-27-14-16-31(34(46)41(25-9-5-3-6-10-25)26-11-7-4-8-12-26)42(27)33(45)30(21-40)39-32(44)29-20-23-19-24(35(2,36)37)13-15-28(23)38-29/h3-13,15,19-20,27,30-31,38H,14,16-18,21H2,1-2H3,(H,39,44)/t27-,30+,31+/m1/s1
InChIKeyKUCBYRSDFFWXHN-RDAHNBDFSA-N
MW627.69 g/mol
LogP5.35
Rot. Bonds6

About (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

(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 (PubChem CID 170208104) has the molecular formula C35H35F2N5O4 and a molecular weight of 627.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170208104
Molecular FormulaC35H35F2N5O4
Molecular Weight627.69 g/mol
Exact Mass627.27
IUPAC Name(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
SMILESCC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(C)(F)F)ccc3[nH]2)C1
InChIInChI=1S/C35H35F2N5O4/c1-22(43)40-18-17-27-14-16-31(34(46)41(25-9-5-3-6-10-25)26-11-7-4-8-12-26)42(27)33(45)30(21-40)39-32(44)29-20-23-19-24(35(2,36)37)13-15-28(23)38-29/h3-13,15,19-20,27,30-31,38H,14,16-18,21H2,1-2H3,(H,39,44)/t27-,30+,31+/m1/s1
InChIKeyKUCBYRSDFFWXHN-RDAHNBDFSA-N
XLogP5.35
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.69
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

[[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
(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
(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-[[(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-[[(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-[(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-[[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)-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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N(c3ccccc3)c3ccccc3)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-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?
The InChIKey is KUCBYRSDFFWXHN-RDAHNBDFSA-N. The full InChI is InChI=1S/C35H35F2N5O4/c1-22(43)40-18-17-27-14-16-31(34(46)41(25-9-5-3-6-10-25)26-11-7-4-8-12-26)42(27)33(45)30(21-40)39-32(44)29-20-23-19-24(35(2,36)37)13-15-28(23)38-29/h3-13,15,19-20,27,30-31,38H,14,16-18,21H2,1-2H3,(H,39,44)/t27-,30+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 627.69 g/mol, XLogP of 5.35, 6 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-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 is sourced from PubChem (CID 170208104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).