(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

C30H36F3N7O5 — CID 155554585

IUPAC(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N7O3.C2HF3O2/c1-2-22(29)26(36)33-25-20(17-31-34-30)13-14-21-15-16-23(35(21)28(25)38)27(37)32-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;3-2(4,5)1(6)7/h3-12,20-25H,2,13-17,29H2,1H3,(H,32,37)(H,33,36);(H,6,7)/t20-,21+,22+,23+,25+;/m1./s1
InChIKeySOXHIYZBYCHSCR-LEXAFCJOSA-N
MW631.66 g/mol
LogP3.83
Rot. Bonds9

About (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155554585) has the molecular formula C30H36F3N7O5 and a molecular weight of 631.66 g/mol. Its IUPAC name is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155554585
Molecular FormulaC30H36F3N7O5
Molecular Weight631.66 g/mol
Exact Mass631.27
IUPAC Name(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N7O3.C2HF3O2/c1-2-22(29)26(36)33-25-20(17-31-34-30)13-14-21-15-16-23(35(21)28(25)38)27(37)32-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;3-2(4,5)1(6)7/h3-12,20-25H,2,13-17,29H2,1H3,(H,32,37)(H,33,36);(H,6,7)/t20-,21+,22+,23+,25+;/m1./s1
InChIKeySOXHIYZBYCHSCR-LEXAFCJOSA-N
XLogP3.83
TPSA190.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.66
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11190107
(3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11225031
(3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11518553
(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 25011738
(3s,6s,7r,9as)-6-{[(2s)-2-Aminobutanoyl]amino}-7-(2-Aminoethyl)-N-(Diphenylmethyl)-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide
CID 25058143
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 10a
CID 44237044
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 16a
CID 44237048
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 40a
CID 44237049
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 40c
CID 44237050
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 20a
CID 44237051
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 20b
CID 44237052
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 20c
CID 44237053

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155554585) is (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CN=[N+]=[N-])CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SOXHIYZBYCHSCR-LEXAFCJOSA-N. The full InChI is InChI=1S/C28H35N7O3.C2HF3O2/c1-2-22(29)26(36)33-25-20(17-31-34-30)13-14-21-15-16-23(35(21)28(25)38)27(37)32-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;3-2(4,5)1(6)7/h3-12,20-25H,2,13-17,29H2,1H3,(H,32,37)(H,33,36);(H,6,7)/t20-,21+,22+,23+,25+;/m1./s1.
What are the key properties of (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 631.66 g/mol, XLogP of 3.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9aS)-6-[[(2S)-2-aminobutanoyl]amino]-7-(azidomethyl)-N-benzhydryl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155554585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).