(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)

C54H71F15N14O17 — CID 164620269

About (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)

(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 164620269) has the molecular formula C54H71F15N14O17 and a molecular weight of 1473.21 g/mol. Its IUPAC name is (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 164620269
• Molecular Formula: C54H71F15N14O17
• Molecular Weight: 1473.21 g/mol
• Exact Mass: 1472.49
• IUPAC Name: (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCN=C(N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H66N14O7.5C2HF3O2/c1-29(40(62)54-43(65)35(10-7-17-45)51-30(2)59)50-42(64)34(13-18-49-44(46)47)48-19-23-56-26-24-55(25-27-56)22-16-38(60)52-31-14-20-57(21-15-31)28-39(61)58-36-11-5-3-8-32(36)41(63)53-33-9-4-6-12-37(33)58;5*3-2(4,5)1(6)7/h3-6,8-9,11-12,29,31,34-35,48H,7,10,13-28,45H2,1-2H3,(H,50,64)(H,51,59)(H,52,60)(H,53,63)(H4,46,47,49)(H,54,62,65);5*(H,6,7)/t29-,34-,35-;;;;;/m0...../s1
• InChIKey: AFDRPMSXUAAFLL-XAJDFITESA-N
• XLogP: 1.68
• TPSA: 481.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1473.21
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) (CID 164620269) is (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCN=C(N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.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-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is AFDRPMSXUAAFLL-XAJDFITESA-N. The full InChI is InChI=1S/C44H66N14O7.5C2HF3O2/c1-29(40(62)54-43(65)35(10-7-17-45)51-30(2)59)50-42(64)34(13-18-49-44(46)47)48-19-23-56-26-24-55(25-27-56)22-16-38(60)52-31-14-20-57(21-15-31)28-39(61)58-36-11-5-3-8-32(36)41(63)53-33-9-4-6-12-37(33)58;5*3-2(4,5)1(6)7/h3-6,8-9,11-12,29,31,34-35,48H,7,10,13-28,45H2,1-2H3,(H,50,64)(H,51,59)(H,52,60)(H,53,63)(H4,46,47,49)(H,54,62,65);5*(H,6,7)/t29-,34-,35-;;;;;/m0...../s1.

What are the key properties of (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid)?

(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1473.21 g/mol, XLogP of 1.68, 21 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[3-oxo-3-[[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]amino]propyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164620269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).