(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

C48H70N18O10 — CID 88997362

About (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 88997362) has the molecular formula C48H70N18O10 and a molecular weight of 1059.20 g/mol. Its IUPAC name is (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• PubChem CID: 88997362
• Molecular Formula: C48H70N18O10
• Molecular Weight: 1059.20 g/mol
• Exact Mass: 1058.55
• IUPAC Name: (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCNC(=O)CCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C48H70N18O10/c1-25(67)60-32(9-5-19-57-47(52)53)41(71)62-33-10-4-18-56-39(69)17-16-31(40(51)70)61-45(75)36(22-27-24-59-30-8-3-2-7-29(27)30)65-42(72)34(11-6-20-58-48(54)55)63-44(74)35(21-26-12-14-28(49)15-13-26)64-46(76)37(23-38(50)68)66-43(33)73/h2-3,7-8,12-15,24,31-37,59H,4-6,9-11,16-23,49H2,1H3,(H2,50,68)(H2,51,70)(H,56,69)(H,60,67)(H,61,75)(H,62,71)(H,63,74)(H,64,76)(H,65,72)(H,66,73)(H4,52,53,57)(H4,54,55,58)/t31?,32-,33-,34-,35+,36-,37-/m0/s1
• InChIKey: MKVWTJGFOCVLQF-NBNUYNCBSA-N
• XLogP: -4.89
• TPSA: 489.59 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.20
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The IUPAC name of (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 88997362) is (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The canonical SMILES for (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCCNC(=O)CCC(C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(N)cc2)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The InChIKey is MKVWTJGFOCVLQF-NBNUYNCBSA-N. The full InChI is InChI=1S/C48H70N18O10/c1-25(67)60-32(9-5-19-57-47(52)53)41(71)62-33-10-4-18-56-39(69)17-16-31(40(51)70)61-45(75)36(22-27-24-59-30-8-3-2-7-29(27)30)65-42(72)34(11-6-20-58-48(54)55)63-44(74)35(21-26-12-14-28(49)15-13-26)64-46(76)37(23-38(50)68)66-43(33)73/h2-3,7-8,12-15,24,31-37,59H,4-6,9-11,16-23,49H2,1H3,(H2,50,68)(H2,51,70)(H,56,69)(H,60,67)(H,61,75)(H,62,71)(H,63,74)(H,64,76)(H,65,72)(H,66,73)(H4,52,53,57)(H4,54,55,58)/t31?,32-,33-,34-,35+,36-,37-/m0/s1.

What are the key properties of (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

(2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 1059.20 g/mol, XLogP of -4.89, 18 rotatable bonds, 16 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S,11S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-[(4-aminophenyl)methyl]-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 88997362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).