(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide

C31H39FN6O3 — CID 58159008

IUPAC(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5F)cccc4[nH]3)N2C1=O
InChIInChI=1S/C31H39FN6O3/c1-18(2)16-27(39)37-15-14-20-12-13-26(38(20)31(41)25(17-37)35-30(40)19(3)33-4)29-34-24-11-7-9-22(28(24)36-29)21-8-5-6-10-23(21)32/h5-11,18-20,25-26,33H,12-17H2,1-4H3,(H,34,36)(H,35,40)/t19-,20+,25-,26-/m0/s1
InChIKeyQCQFJOPUCPQVAC-RXJAJXMTSA-N
MW562.69 g/mol
LogP3.77
Rot. Bonds7

About (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide

(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide (PubChem CID 58159008) has the molecular formula C31H39FN6O3 and a molecular weight of 562.69 g/mol. Its IUPAC name is (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide
PubChem CID58159008
Molecular FormulaC31H39FN6O3
Molecular Weight562.69 g/mol
Exact Mass562.31
IUPAC Name(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5F)cccc4[nH]3)N2C1=O
InChIInChI=1S/C31H39FN6O3/c1-18(2)16-27(39)37-15-14-20-12-13-26(38(20)31(41)25(17-37)35-30(40)19(3)33-4)29-34-24-11-7-9-22(28(24)36-29)21-8-5-6-10-23(21)32/h5-11,18-20,25-26,33H,12-17H2,1-4H3,(H,34,36)(H,35,40)/t19-,20+,25-,26-/m0/s1
InChIKeyQCQFJOPUCPQVAC-RXJAJXMTSA-N
XLogP3.77
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.69
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide (CID 58159008) is (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5F)cccc4[nH]3)N2C1=O.
What is the InChIKey of (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide?
The InChIKey is QCQFJOPUCPQVAC-RXJAJXMTSA-N. The full InChI is InChI=1S/C31H39FN6O3/c1-18(2)16-27(39)37-15-14-20-12-13-26(38(20)31(41)25(17-37)35-30(40)19(3)33-4)29-34-24-11-7-9-22(28(24)36-29)21-8-5-6-10-23(21)32/h5-11,18-20,25-26,33H,12-17H2,1-4H3,(H,34,36)(H,35,40)/t19-,20+,25-,26-/m0/s1.
What are the key properties of (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide?
(2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide has a molecular weight of 562.69 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5S,8S,10aR)-8-[4-(2-fluorophenyl)-1H-benzimidazol-2-yl]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 58159008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).