N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide

C52H63F3N10O7 — CID 123262999

About N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide

N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide (PubChem CID 123262999) has the molecular formula C52H63F3N10O7 and a molecular weight of 997.13 g/mol. Its IUPAC name is N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide
• PubChem CID: 123262999
• Molecular Formula: C52H63F3N10O7
• Molecular Weight: 997.13 g/mol
• Exact Mass: 996.48
• IUPAC Name: N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide
• SMILES: Cn1cncc1CCC(=O)NCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)C(Cc2ccc(C(F)(F)F)cc2)NC(=O)C2CC3CCCCC3N2C(=O)C2CCCN2C1=O
• InChI: InChI=1S/C52H63F3N10O7/c1-63-30-56-29-35(63)18-19-44(66)57-23-20-38-48(70)64-24-8-13-42(64)49(71)65-41-12-5-2-9-32(41)27-43(65)47(69)60-39(25-31-14-16-34(17-15-31)52(53,54)55)46(68)62-51(21-6-7-22-51)50(72)61-40(45(67)59-38)26-33-28-58-37-11-4-3-10-36(33)37/h3-4,10-11,14-17,28-30,32,38-43,58H,2,5-9,12-13,18-27H2,1H3,(H,57,66)(H,59,67)(H,60,69)(H,61,72)(H,62,68)
• InChIKey: JIRLJCGMSBXGHZ-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 219.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.13
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide?

The IUPAC name of N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide (CID 123262999) is N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide.

What is the SMILES notation for N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide?

The canonical SMILES for N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide is Cn1cncc1CCC(=O)NCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2(CCCC2)NC(=O)C(Cc2ccc(C(F)(F)F)cc2)NC(=O)C2CC3CCCCC3N2C(=O)C2CCCN2C1=O.

What is the InChIKey of N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide?

The InChIKey is JIRLJCGMSBXGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63F3N10O7/c1-63-30-56-29-35(63)18-19-44(66)57-23-20-38-48(70)64-24-8-13-42(64)49(71)65-41-12-5-2-9-32(41)27-43(65)47(69)60-39(25-31-14-16-34(17-15-31)52(53,54)55)46(68)62-51(21-6-7-22-51)50(72)61-40(45(67)59-38)26-33-28-58-37-11-4-3-10-36(33)37/h3-4,10-11,14-17,28-30,32,38-43,58H,2,5-9,12-13,18-27H2,1H3,(H,57,66)(H,59,67)(H,60,69)(H,61,72)(H,62,68).

What are the key properties of N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide?

N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide has a molecular weight of 997.13 g/mol, XLogP of 3.89, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[12-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,7,10,13,16,19-hexazatetracyclo[19.7.0.03,7.023,28]octacosane-15,1'-cyclopentane]-9-yl]ethyl]-3-(3-methylimidazol-4-yl)propanamide is sourced from PubChem (CID 123262999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).