(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid)

C58H66F9N9O12 — CID 155523647

About (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid)

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155523647) has the molecular formula C58H66F9N9O12 and a molecular weight of 1252.20 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155523647
• Molecular Formula: C58H66F9N9O12
• Molecular Weight: 1252.20 g/mol
• Exact Mass: 1251.47
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid)
• SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(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
• InChI: InChI=1S/C52H63N9O6.3C2HF3O2/c1-36(62)55-46(33-39-34-54-43-13-4-2-11-41(39)43)52(67)57-45(32-38-17-19-40(63)20-18-38)51(66)53-23-27-59-30-28-58(29-31-59)24-9-8-10-37-21-25-60(26-22-37)35-49(64)61-47-15-6-3-12-42(47)50(65)56-44-14-5-7-16-48(44)61;3*3-2(4,5)1(6)7/h2-7,11-20,34,37,45-46,54,63H,8-10,21-33,35H2,1H3,(H,53,66)(H,55,62)(H,56,65)(H,57,67);3*(H,6,7)/t45-,46-;;;/m0.../s1
• InChIKey: MVLMTUMRDASYMS-HJNRTMIDSA-N
• XLogP: 7.09
• TPSA: 294.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1252.20
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid) (CID 155523647) is (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid) is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCN1CCN(CCCCC2CCN(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.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is MVLMTUMRDASYMS-HJNRTMIDSA-N. The full InChI is InChI=1S/C52H63N9O6.3C2HF3O2/c1-36(62)55-46(33-39-34-54-43-13-4-2-11-41(39)43)52(67)57-45(32-38-17-19-40(63)20-18-38)51(66)53-23-27-59-30-28-58(29-31-59)24-9-8-10-37-21-25-60(26-22-37)35-49(64)61-47-15-6-3-12-42(47)50(65)56-44-14-5-7-16-48(44)61;3*3-2(4,5)1(6)7/h2-7,11-20,34,37,45-46,54,63H,8-10,21-33,35H2,1H3,(H,53,66)(H,55,62)(H,56,65)(H,57,67);3*(H,6,7)/t45-,46-;;;/m0.../s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid)?

(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1252.20 g/mol, XLogP of 7.09, 18 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)-N-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethyl]propanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155523647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).