(2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid)

C57H87F15N8O14 — CID 71658078

About (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid)

(2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 71658078) has the molecular formula C57H87F15N8O14 and a molecular weight of 1393.33 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 71658078
• Molecular Formula: C57H87F15N8O14
• Molecular Weight: 1393.33 g/mol
• Exact Mass: 1392.61
• IUPAC Name: (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1c(C)c2c(c(C)c1OCCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN1CCNCCNCCNCC1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.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/C47H82N8O4.5C2HF3O2/c1-34(2)12-9-13-35(3)14-10-15-36(4)16-11-18-47(8)19-17-41-39(7)44(37(5)38(6)45(41)59-47)58-29-26-52-46(57)42(30-40-31-51-33-53-40)54-43(56)32-55-27-24-49-22-20-48-21-23-50-25-28-55;5*3-2(4,5)1(6)7/h31,33-36,42,48-50H,9-30,32H2,1-8H3,(H,51,53)(H,52,57)(H,54,56);5*(H,6,7)/t35-,36-,42+,47-;;;;;/m1...../s1
• InChIKey: ITENWWQATZIWSC-WXAPPURNSA-N
• XLogP: 9.33
• TPSA: 331.17 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1393.33
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid) (CID 71658078) is (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid) is Cc1c(C)c2c(c(C)c1OCCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN1CCNCCNCCNCC1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.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)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ITENWWQATZIWSC-WXAPPURNSA-N. The full InChI is InChI=1S/C47H82N8O4.5C2HF3O2/c1-34(2)12-9-13-35(3)14-10-15-36(4)16-11-18-47(8)19-17-41-39(7)44(37(5)38(6)45(41)59-47)58-29-26-52-46(57)42(30-40-31-51-33-53-40)54-43(56)32-55-27-24-49-22-20-48-21-23-50-25-28-55;5*3-2(4,5)1(6)7/h31,33-36,42,48-50H,9-30,32H2,1-8H3,(H,51,53)(H,52,57)(H,54,56);5*(H,6,7)/t35-,36-,42+,47-;;;;;/m1...../s1.

What are the key properties of (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid)?

(2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1393.33 g/mol, XLogP of 9.33, 22 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-imidazol-5-yl)-N-[2-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]ethyl]-2-[[2-(1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]propanamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71658078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).