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

C44H59F9N10O11 — CID 155528269

IUPAC(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)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/C38H56N10O5.3C2HF3O2/c1-26(49)44-31(15-10-22-43-38(40)41)37(53)46-30(14-6-8-20-39)36(52)42-21-9-7-11-27-18-23-47(24-19-27)25-34(50)48-32-16-4-2-12-28(32)35(51)45-29-13-3-5-17-33(29)48;3*3-2(4,5)1(6)7/h2-5,12-13,16-17,27,30-31H,6-11,14-15,18-25,39H2,1H3,(H,42,52)(H,44,49)(H,45,51)(H,46,53)(H4,40,41,43);3*(H,6,7)/t30-,31-;;;/m0.../s1
InChIKeyJKADCOFFVJKEBZ-GIHRPWDCSA-N
MW1075.00 g/mol
LogP3.99
Rot. Bonds19

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

(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155528269) has the molecular formula C44H59F9N10O11 and a molecular weight of 1075.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155528269
Molecular FormulaC44H59F9N10O11
Molecular Weight1075.00 g/mol
Exact Mass1074.42
IUPAC Name(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)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/C38H56N10O5.3C2HF3O2/c1-26(49)44-31(15-10-22-43-38(40)41)37(53)46-30(14-6-8-20-39)36(52)42-21-9-7-11-27-18-23-47(24-19-27)25-34(50)48-32-16-4-2-12-28(32)35(51)45-29-13-3-5-17-33(29)48;3*3-2(4,5)1(6)7/h2-5,12-13,16-17,27,30-31H,6-11,14-15,18-25,39H2,1H3,(H,42,52)(H,44,49)(H,45,51)(H,46,53)(H4,40,41,43);3*(H,6,7)/t30-,31-;;;/m0.../s1
InChIKeyJKADCOFFVJKEBZ-GIHRPWDCSA-N
XLogP3.99
TPSA342.27 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.00
LogP ≤ 53.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid) (CID 155528269) is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)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-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JKADCOFFVJKEBZ-GIHRPWDCSA-N. The full InChI is InChI=1S/C38H56N10O5.3C2HF3O2/c1-26(49)44-31(15-10-22-43-38(40)41)37(53)46-30(14-6-8-20-39)36(52)42-21-9-7-11-27-18-23-47(24-19-27)25-34(50)48-32-16-4-2-12-28(32)35(51)45-29-13-3-5-17-33(29)48;3*3-2(4,5)1(6)7/h2-5,12-13,16-17,27,30-31H,6-11,14-15,18-25,39H2,1H3,(H,42,52)(H,44,49)(H,45,51)(H,46,53)(H4,40,41,43);3*(H,6,7)/t30-,31-;;;/m0.../s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid)?
(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1075.00 g/mol, XLogP of 3.99, 19 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-6-amino-N-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]hexanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155528269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).