(2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide

C50H72F3N17O8 — CID 122504607

About (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 122504607) has the molecular formula C50H72F3N17O8 and a molecular weight of 1096.23 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 122504607
• Molecular Formula: C50H72F3N17O8
• Molecular Weight: 1096.23 g/mol
• Exact Mass: 1095.57
• IUPAC Name: (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: C=C(N)[C@@H]1CCCNC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C50H72F3N17O8/c1-27(55)33-10-5-21-60-41(72)18-17-37(67-42(73)35(64-28(2)71)11-6-22-61-48(56)57)44(75)68-38(19-20-54)45(76)69-39(24-29-13-15-31(16-14-29)50(51,52)53)46(77)66-36(12-7-23-62-49(58)59)43(74)70-40(47(78)65-33)25-30-26-63-34-9-4-3-8-32(30)34/h3-4,8-9,13-16,26,33,35-40,63H,1,5-7,10-12,17-25,54-55H2,2H3,(H,60,72)(H,64,71)(H,65,78)(H,66,77)(H,67,73)(H,68,75)(H,69,76)(H,70,74)(H4,56,57,61)(H4,58,59,62)/t33-,35-,36-,37-,38-,39+,40-/m0/s1
• InChIKey: KKKZXETYLXRUEH-RKWGXVJDSA-N
• XLogP: -2.00
• TPSA: 429.43 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.23
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide (CID 122504607) is (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide is C=C(N)[C@@H]1CCCNC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCN)C(=O)N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.

What is the InChIKey of (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is KKKZXETYLXRUEH-RKWGXVJDSA-N. The full InChI is InChI=1S/C50H72F3N17O8/c1-27(55)33-10-5-21-60-41(72)18-17-37(67-42(73)35(64-28(2)71)11-6-22-61-48(56)57)44(75)68-38(19-20-54)45(76)69-39(24-29-13-15-31(16-14-29)50(51,52)53)46(77)66-36(12-7-23-62-49(58)59)43(74)70-40(47(78)65-33)25-30-26-63-34-9-4-3-8-32(30)34/h3-4,8-9,13-16,26,33,35-40,63H,1,5-7,10-12,17-25,54-55H2,2H3,(H,60,72)(H,64,71)(H,65,78)(H,66,77)(H,67,73)(H,68,75)(H,69,76)(H,70,74)(H4,56,57,61)(H4,58,59,62)/t33-,35-,36-,37-,38-,39+,40-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1096.23 g/mol, XLogP of -2.00, 18 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(2S,5R,8S,11S,14S,22S)-14-(1-aminoethenyl)-2-(2-aminoethyl)-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10,13,18-hexazacyclotricos-22-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 122504607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).