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

C36H46F6N8O8 — CID 155521382

IUPAC(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H44N8O4.2C2HF3O2/c1-22(41)37-26(12-8-18-36-32(33)34)31(44)35-17-7-6-9-23-15-19-39(20-16-23)21-29(42)40-27-13-4-2-10-24(27)30(43)38-25-11-3-5-14-28(25)40;2*3-2(4,5)1(6)7/h2-5,10-11,13-14,23,26H,6-9,12,15-21H2,1H3,(H,35,44)(H,37,41)(H,38,43)(H4,33,34,36);2*(H,6,7)/t26-;;/m0../s1
InChIKeyDKPGVUYSIDXKGH-ROPHLPQBSA-N
MW832.80 g/mol
LogP3.74
Rot. Bonds13

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

(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155521382) has the molecular formula C36H46F6N8O8 and a molecular weight of 832.80 g/mol. Its IUPAC name is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155521382
Molecular FormulaC36H46F6N8O8
Molecular Weight832.80 g/mol
Exact Mass832.33
IUPAC Name(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H44N8O4.2C2HF3O2/c1-22(41)37-26(12-8-18-36-32(33)34)31(44)35-17-7-6-9-23-15-19-39(20-16-23)21-29(42)40-27-13-4-2-10-24(27)30(43)38-25-11-3-5-14-28(25)40;2*3-2(4,5)1(6)7/h2-5,10-11,13-14,23,26H,6-9,12,15-21H2,1H3,(H,35,44)(H,37,41)(H,38,43)(H4,33,34,36);2*(H,6,7)/t26-;;/m0../s1
InChIKeyDKPGVUYSIDXKGH-ROPHLPQBSA-N
XLogP3.74
TPSA249.85 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.80
LogP ≤ 53.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid) (CID 155521382) is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DKPGVUYSIDXKGH-ROPHLPQBSA-N. The full InChI is InChI=1S/C32H44N8O4.2C2HF3O2/c1-22(41)37-26(12-8-18-36-32(33)34)31(44)35-17-7-6-9-23-15-19-39(20-16-23)21-29(42)40-27-13-4-2-10-24(27)30(43)38-25-11-3-5-14-28(25)40;2*3-2(4,5)1(6)7/h2-5,10-11,13-14,23,26H,6-9,12,15-21H2,1H3,(H,35,44)(H,37,41)(H,38,43)(H4,33,34,36);2*(H,6,7)/t26-;;/m0../s1.
What are the key properties of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid)?
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 832.80 g/mol, XLogP of 3.74, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]pentanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155521382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).