(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide

C51H72N14O10 — CID 149023837

About (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide

(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide (PubChem CID 149023837) has the molecular formula C51H72N14O10 and a molecular weight of 1041.22 g/mol. Its IUPAC name is (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
• PubChem CID: 149023837
• Molecular Formula: C51H72N14O10
• Molecular Weight: 1041.22 g/mol
• Exact Mass: 1040.56
• IUPAC Name: (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O
• InChI: InChI=1S/C51H72N14O10/c1-29(66)61-38(18-10-22-59-51(56)57)47(73)63-39-20-19-34(67)14-5-7-17-37(45(53)71)62-46(72)32(24-33-28-60-36-16-8-6-15-35(33)36)26-42(68)31(13-9-21-58-50(54)55)25-43(69)40(23-30-11-3-2-4-12-30)64-49(75)41(27-44(52)70)65-48(39)74/h2-4,6,8,11-12,15-16,28,31-32,37-41,60H,5,7,9-10,13-14,17-27H2,1H3,(H2,52,70)(H2,53,71)(H,61,66)(H,62,72)(H,63,73)(H,64,75)(H,65,74)(H4,54,55,58)(H4,56,57,59)/t31-,32-,37+,38+,39+,40-,41+/m1/s1
• InChIKey: QDZJPXNRZHRPBY-RVNWKTBSSA-N
• XLogP: -1.06
• TPSA: 427.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.22
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	12
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,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

The IUPAC name of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide (CID 149023837) is (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide.

What is the SMILES notation for (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

The canonical SMILES for (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCC(=O)CCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC1=O.

What is the InChIKey of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

The InChIKey is QDZJPXNRZHRPBY-RVNWKTBSSA-N. The full InChI is InChI=1S/C51H72N14O10/c1-29(66)61-38(18-10-22-59-51(56)57)47(73)63-39-20-19-34(67)14-5-7-17-37(45(53)71)62-46(72)32(24-33-28-60-36-16-8-6-15-35(33)36)26-42(68)31(13-9-21-58-50(54)55)25-43(69)40(23-30-11-3-2-4-12-30)64-49(75)41(27-44(52)70)65-48(39)74/h2-4,6,8,11-12,15-16,28,31-32,37-41,60H,5,7,9-10,13-14,17-27H2,1H3,(H2,52,70)(H2,53,71)(H,61,66)(H,62,72)(H,63,73)(H,64,75)(H,65,74)(H4,54,55,58)(H4,56,57,59)/t31-,32-,37+,38+,39+,40-,41+/m1/s1.

What are the key properties of (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide?

(2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide has a molecular weight of 1041.22 g/mol, XLogP of -1.06, 18 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8R,11R,14S,22S)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,13-triazacyclotricosane-14-carboxamide is sourced from PubChem (CID 149023837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).