(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid)

C36H45F9N8O9 — CID 155548585

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NCCC[C@H](N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H42N8O3.3C2HF3O2/c31-23(10-7-17-35-30(32)33)29(41)34-16-6-5-8-21-14-18-37(19-15-21)20-27(39)38-25-12-3-1-9-22(25)28(40)36-24-11-2-4-13-26(24)38;3*3-2(4,5)1(6)7/h1-4,9,11-13,21,23H,5-8,10,14-20,31H2,(H,34,41)(H,36,40)(H4,32,33,35);3*(H,6,7)/t23-;;;/m0.../s1
InChIKeyONIJRTOENNPBIQ-AQUVTFJZSA-N
MW904.78 g/mol
LogP4.20
Rot. Bonds12

About (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid)

(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155548585) has the molecular formula C36H45F9N8O9 and a molecular weight of 904.78 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155548585
Molecular FormulaC36H45F9N8O9
Molecular Weight904.78 g/mol
Exact Mass904.32
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid)
SMILESNC(N)=NCCC[C@H](N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C30H42N8O3.3C2HF3O2/c31-23(10-7-17-35-30(32)33)29(41)34-16-6-5-8-21-14-18-37(19-15-21)20-27(39)38-25-12-3-1-9-22(25)28(40)36-24-11-2-4-13-26(24)38;3*3-2(4,5)1(6)7/h1-4,9,11-13,21,23H,5-8,10,14-20,31H2,(H,34,41)(H,36,40)(H4,32,33,35);3*(H,6,7)/t23-;;;/m0.../s1
InChIKeyONIJRTOENNPBIQ-AQUVTFJZSA-N
XLogP4.20
TPSA284.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.78
LogP ≤ 54.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid) (CID 155548585) is (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid) is NC(N)=NCCC[C@H](N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ONIJRTOENNPBIQ-AQUVTFJZSA-N. The full InChI is InChI=1S/C30H42N8O3.3C2HF3O2/c31-23(10-7-17-35-30(32)33)29(41)34-16-6-5-8-21-14-18-37(19-15-21)20-27(39)38-25-12-3-1-9-22(25)28(40)36-24-11-2-4-13-26(24)38;3*3-2(4,5)1(6)7/h1-4,9,11-13,21,23H,5-8,10,14-20,31H2,(H,34,41)(H,36,40)(H4,32,33,35);3*(H,6,7)/t23-;;;/m0.../s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid)?
(2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 904.78 g/mol, XLogP of 4.20, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155548585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).