(2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

C52H79N17O9 — CID 163569301

About (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

(2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 163569301) has the molecular formula C52H79N17O9 and a molecular weight of 1086.31 g/mol. Its IUPAC name is (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• PubChem CID: 163569301
• Molecular Formula: C52H79N17O9
• Molecular Weight: 1086.31 g/mol
• Exact Mass: 1085.62
• IUPAC Name: (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(C(C)(C)C)cc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C52H79N17O9/c1-29(70)63-36(13-8-24-60-50(55)56)44(73)66-38-19-20-42(71)59-23-7-12-35(43(54)72)64-49(78)41(27-31-28-62-34-11-6-5-10-33(31)34)69-45(74)37(14-9-25-61-51(57)58)65-48(77)40(68-47(76)39(21-22-53)67-46(38)75)26-30-15-17-32(18-16-30)52(2,3)4/h5-6,10-11,15-18,28,35-41,62H,7-9,12-14,19-27,53H2,1-4H3,(H2,54,72)(H,59,71)(H,63,70)(H,64,78)(H,65,77)(H,66,73)(H,67,75)(H,68,76)(H,69,74)(H4,55,56,60)(H4,57,58,61)/t35-,36-,37-,38?,39-,40+,41-/m0/s1
• InChIKey: FXWQGLHKDQJKAK-QFBKNHLJSA-N
• XLogP: -2.70
• TPSA: 446.50 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	1086.31
LogP ≤ 5	-2.70
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,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 163569301) is (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(C(C)(C)C)cc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The InChIKey is FXWQGLHKDQJKAK-QFBKNHLJSA-N. The full InChI is InChI=1S/C52H79N17O9/c1-29(70)63-36(13-8-24-60-50(55)56)44(73)66-38-19-20-42(71)59-23-7-12-35(43(54)72)64-49(78)41(27-31-28-62-34-11-6-5-10-33(31)34)69-45(74)37(14-9-25-61-51(57)58)65-48(77)40(68-47(76)39(21-22-53)67-46(38)75)26-30-15-17-32(18-16-30)52(2,3)4/h5-6,10-11,15-18,28,35-41,62H,7-9,12-14,19-27,53H2,1-4H3,(H2,54,72)(H,59,71)(H,63,70)(H,64,78)(H,65,77)(H,66,73)(H,67,75)(H,68,76)(H,69,74)(H4,55,56,60)(H4,57,58,61)/t35-,36-,37-,38?,39-,40+,41-/m0/s1.

What are the key properties of (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

(2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 1086.31 g/mol, XLogP of -2.70, 18 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,14S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethyl)-5-[(4-tert-butylphenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 163569301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).