(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

C41H45F2N5O6 — CID 164988817

IUPAC(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
SMILESCC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@H](O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1
InChIInChI=1S/C41H45F2N5O6/c1-41(42,43)27-12-15-31-26(20-27)21-34(45-31)38(52)47-33-16-14-29(49)22-28-13-18-35(48(28)40(33)54)39(53)46-32(17-19-37(44)51)36(50)23-30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-12,15,20-21,28-30,32-33,35,45,49H,13-14,16-19,22-23H2,1H3,(H2,44,51)(H,46,53)(H,47,52)/t28-,29+,32+,33+,35+/m1/s1
InChIKeyGNZGIQBEJPYRPS-LSTGJQQTSA-N
MW741.84 g/mol
LogP4.82
Rot. Bonds13

About (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

(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 (PubChem CID 164988817) has the molecular formula C41H45F2N5O6 and a molecular weight of 741.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164988817
Molecular FormulaC41H45F2N5O6
Molecular Weight741.84 g/mol
Exact Mass741.33
IUPAC Name(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
SMILESCC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@H](O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1
InChIInChI=1S/C41H45F2N5O6/c1-41(42,43)27-12-15-31-26(20-27)21-34(45-31)38(52)47-33-16-14-29(49)22-28-13-18-35(48(28)40(33)54)39(53)46-32(17-19-37(44)51)36(50)23-30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-12,15,20-21,28-30,32-33,35,45,49H,13-14,16-19,22-23H2,1H3,(H2,44,51)(H,46,53)(H,47,52)/t28-,29+,32+,33+,35+/m1/s1
InChIKeyGNZGIQBEJPYRPS-LSTGJQQTSA-N
XLogP4.82
TPSA174.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.84
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 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-[[(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,9R,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165062966
[[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
(3S,6S,9R,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hex-5-ynylcarbamoylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165024384
(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-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-3-methyl-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 167710754
(2S,5S)-5-[[(3S,6S,9aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynyl]-4-oxo-2-phenyloctanediamide
CID 165046498
(2S,5S)-5-[[(3S,6S,9aS)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carbonyl]amino]-N-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynyl]-4-oxo-2-phenyloctanediamide
CID 165046497
benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-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-3-carboxylate
CID 167395853
tert-butyl N-[(5S,8S,10aR)-8-[[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]carbamoyl]-6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 167590529
(3S,6S,9R,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1-benzothiophene-2-carbonyl]amino]-9-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoxy]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 165098468
[2-[[(3S,6S,10aS)-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]-1H-indol-5-yl]methylphosphonic acid
CID 155528643

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(F)(F)c1ccc2[nH]c(C(=O)N[C@H]3CC[C@H](O)C[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CC(c5ccccc5)c5ccccc5)N4C3=O)cc2c1.
What is the InChIKey of (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?
The InChIKey is GNZGIQBEJPYRPS-LSTGJQQTSA-N. The full InChI is InChI=1S/C41H45F2N5O6/c1-41(42,43)27-12-15-31-26(20-27)21-34(45-31)38(52)47-33-16-14-29(49)22-28-13-18-35(48(28)40(33)54)39(53)46-32(17-19-37(44)51)36(50)23-30(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-12,15,20-21,28-30,32-33,35,45,49H,13-14,16-19,22-23H2,1H3,(H2,44,51)(H,46,53)(H,47,52)/t28-,29+,32+,33+,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 741.84 g/mol, XLogP of 4.82, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164988817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).