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

C45H59F9N14O13 — CID 164611278

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NCC(=O)NC1CCN(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/C39H56N14O7.3C2HF3O2/c1-23(34(57)51-29(37(60)48-24(2)54)12-8-18-45-39(42)43)47-36(59)28(11-7-17-44-38(40)41)46-21-32(55)49-25-15-19-52(20-16-25)22-33(56)53-30-13-5-3-9-26(30)35(58)50-27-10-4-6-14-31(27)53;3*3-2(4,5)1(6)7/h3-6,9-10,13-14,23,25,28-29,46H,7-8,11-12,15-22H2,1-2H3,(H,47,59)(H,49,55)(H,50,58)(H,51,57)(H4,40,41,44)(H4,42,43,45)(H,48,54,60);3*(H,6,7)/t23-,28-,29-;;;/m0.../s1
InChIKeyBXNMTJSTNGIVGO-CGUOMVHUSA-N
MW1175.03 g/mol
LogP0.12
Rot. Bonds19

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

(2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 164611278) has the molecular formula C45H59F9N14O13 and a molecular weight of 1175.03 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID164611278
Molecular FormulaC45H59F9N14O13
Molecular Weight1175.03 g/mol
Exact Mass1174.42
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NCC(=O)NC1CCN(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/C39H56N14O7.3C2HF3O2/c1-23(34(57)51-29(37(60)48-24(2)54)12-8-18-45-39(42)43)47-36(59)28(11-7-17-44-38(40)41)46-21-32(55)49-25-15-19-52(20-16-25)22-33(56)53-30-13-5-3-9-26(30)35(58)50-27-10-4-6-14-31(27)53;3*3-2(4,5)1(6)7/h3-6,9-10,13-14,23,25,28-29,46H,7-8,11-12,15-22H2,1-2H3,(H,47,59)(H,49,55)(H,50,58)(H,51,57)(H4,40,41,44)(H4,42,43,45)(H,48,54,60);3*(H,6,7)/t23-,28-,29-;;;/m0.../s1
InChIKeyBXNMTJSTNGIVGO-CGUOMVHUSA-N
XLogP0.12
TPSA438.85 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.03
LogP ≤ 50.12
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

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'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid) (CID 164611278) is (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid) is CC(=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NCC(=O)NC1CCN(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)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is BXNMTJSTNGIVGO-CGUOMVHUSA-N. The full InChI is InChI=1S/C39H56N14O7.3C2HF3O2/c1-23(34(57)51-29(37(60)48-24(2)54)12-8-18-45-39(42)43)47-36(59)28(11-7-17-44-38(40)41)46-21-32(55)49-25-15-19-52(20-16-25)22-33(56)53-30-13-5-3-9-26(30)35(58)50-27-10-4-6-14-31(27)53;3*3-2(4,5)1(6)7/h3-6,9-10,13-14,23,25,28-29,46H,7-8,11-12,15-22H2,1-2H3,(H,47,59)(H,49,55)(H,50,58)(H,51,57)(H4,40,41,44)(H4,42,43,45)(H,48,54,60);3*(H,6,7)/t23-,28-,29-;;;/m0.../s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid)?
(2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1175.03 g/mol, XLogP of 0.12, 19 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-acetamido-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-oxo-2-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]ethyl]amino]pentanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164611278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).