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

C44H59F9N12O11 — CID 155513985

IUPAC(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=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.O=C(O)C(F)(F)F
InChIInChI=1S/C38H56N12O5.3C2HF3O2/c1-25(51)46-30(14-9-21-45-38(41)42)36(55)48-29(13-8-20-44-37(39)40)35(54)43-19-7-6-10-26-17-22-49(23-18-26)24-33(52)50-31-15-4-2-11-27(31)34(53)47-28-12-3-5-16-32(28)50;3*3-2(4,5)1(6)7/h2-5,11-12,15-16,26,29-30H,6-10,13-14,17-24H2,1H3,(H,43,54)(H,46,51)(H,47,53)(H,48,55)(H4,39,40,44)(H4,41,42,45);3*(H,6,7)/t29-,30-;;;/m0.../s1
InChIKeySPUOFFASGFWXQK-BPTUYQQTSA-N
MW1103.01 g/mol
LogP2.91
Rot. Bonds19

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

(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155513985) has the molecular formula C44H59F9N12O11 and a molecular weight of 1103.01 g/mol. Its IUPAC name is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID155513985
Molecular FormulaC44H59F9N12O11
Molecular Weight1103.01 g/mol
Exact Mass1102.43
IUPAC Name(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N[C@@H](CCCN=C(N)N)C(=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.O=C(O)C(F)(F)F
InChIInChI=1S/C38H56N12O5.3C2HF3O2/c1-25(51)46-30(14-9-21-45-38(41)42)36(55)48-29(13-8-20-44-37(39)40)35(54)43-19-7-6-10-26-17-22-49(23-18-26)24-33(52)50-31-15-4-2-11-27(31)34(53)47-28-12-3-5-16-32(28)50;3*3-2(4,5)1(6)7/h2-5,11-12,15-16,26,29-30H,6-10,13-14,17-24H2,1H3,(H,43,54)(H,46,51)(H,47,53)(H,48,55)(H4,39,40,44)(H4,41,42,45);3*(H,6,7)/t29-,30-;;;/m0.../s1
InChIKeySPUOFFASGFWXQK-BPTUYQQTSA-N
XLogP2.91
TPSA380.65 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.01
LogP ≤ 52.91
H-Bond Donors ≤ 511
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-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid) (CID 155513985) is (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](CCCN=C(N)N)C(=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.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is SPUOFFASGFWXQK-BPTUYQQTSA-N. The full InChI is InChI=1S/C38H56N12O5.3C2HF3O2/c1-25(51)46-30(14-9-21-45-38(41)42)36(55)48-29(13-8-20-44-37(39)40)35(54)43-19-7-6-10-26-17-22-49(23-18-26)24-33(52)50-31-15-4-2-11-27(31)34(53)47-28-12-3-5-16-32(28)50;3*3-2(4,5)1(6)7/h2-5,11-12,15-16,26,29-30H,6-10,13-14,17-24H2,1H3,(H,43,54)(H,46,51)(H,47,53)(H,48,55)(H4,39,40,44)(H4,41,42,45);3*(H,6,7)/t29-,30-;;;/m0.../s1.
What are the key properties of (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid)?
(2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1103.01 g/mol, XLogP of 2.91, 19 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-5-(diaminomethylideneamino)-N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butylamino]pentan-2-yl]pentanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155513985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).