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

C53H71F12N13O15 — CID 164621442

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

(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 164621442) has the molecular formula C53H71F12N13O15 and a molecular weight of 1358.20 g/mol. Its IUPAC name is (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 164621442
• Molecular Formula: C53H71F12N13O15
• Molecular Weight: 1358.20 g/mol
• Exact Mass: 1357.50
• IUPAC Name: (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(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(C(=O)CCCC2CCN(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
• InChI: InChI=1S/C45H67N13O7.4C2HF3O2/c1-30(41(62)54-44(65)36(12-8-19-46)52-31(2)59)51-43(64)35(16-20-50-45(47)48)49-21-24-55-25-27-57(28-26-55)39(60)15-7-9-32-17-22-56(23-18-32)29-40(61)58-37-13-5-3-10-33(37)42(63)53-34-11-4-6-14-38(34)58;4*3-2(4,5)1(6)7/h3-6,10-11,13-14,30,32,35-36,49H,7-9,12,15-29,46H2,1-2H3,(H,51,64)(H,52,59)(H,53,63)(H4,47,48,50)(H,54,62,65);4*(H,6,7)/t30-,35-,36-;;;;/m0..../s1
• InChIKey: IXNITWKSBQOFJP-SIDQARSZSA-N
• XLogP: 2.49
• TPSA: 432.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1358.20
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

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-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 164621442) is (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(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-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(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(C(=O)CCCC2CCN(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.

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

The InChIKey is IXNITWKSBQOFJP-SIDQARSZSA-N. The full InChI is InChI=1S/C45H67N13O7.4C2HF3O2/c1-30(41(62)54-44(65)36(12-8-19-46)52-31(2)59)51-43(64)35(16-20-50-45(47)48)49-21-24-55-25-27-57(28-26-55)39(60)15-7-9-32-17-22-56(23-18-32)29-40(61)58-37-13-5-3-10-33(37)42(63)53-34-11-4-6-14-38(34)58;4*3-2(4,5)1(6)7/h3-6,10-11,13-14,30,32,35-36,49H,7-9,12,15-29,46H2,1-2H3,(H,51,64)(H,52,59)(H,53,63)(H4,47,48,50)(H,54,62,65);4*(H,6,7)/t30-,35-,36-;;;;/m0..../s1.

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

(2S)-2-acetamido-5-amino-N-[(2S)-2-[[(2S)-4-(diaminomethylideneamino)-2-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1358.20 g/mol, XLogP of 2.49, 21 rotatable bonds, 12 hydrogen bond donors, and 16 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-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butanoyl]piperazin-1-yl]ethylamino]butanoyl]amino]propanoyl]pentanamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164621442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).