trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid

C33H47N9O11 — CID 126763495

About trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid

trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid (PubChem CID 126763495) has the molecular formula C33H47N9O11 and a molecular weight of 745.79 g/mol. Its IUPAC name is trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid.

Molecular Properties

• Compound Name: trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
• PubChem CID: 126763495
• Molecular Formula: C33H47N9O11
• Molecular Weight: 745.79 g/mol
• Exact Mass: 745.34
• IUPAC Name: trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
• SMILES: CC(=O)NCC(=O)NC1CCC(=O)NCCCC(C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C33H47N9O11/c1-18-29(48)41-23(33(52)53)9-6-14-35-26(45)13-11-21(39-28(47)16-36-19(2)43)31(50)40-22(10-12-25(34)44)32(51)42-24(15-20-7-4-3-5-8-20)30(49)37-17-27(46)38-18/h3-5,7-8,18,21-24H,6,9-17H2,1-2H3,(H2,34,44)(H,35,45)(H,36,43)(H,37,49)(H,38,46)(H,39,47)(H,40,50)(H,41,48)(H,42,51)(H,52,53)/t18-,21?,22-,23?,24?/m0/s1
• InChIKey: HIUMRTCNLIZUCR-GNLLQZNRSA-N
• XLogP: -4.03
• TPSA: 313.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.79
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid?

The IUPAC name of trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid (CID 126763495) is trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid.

What is the SMILES notation for trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid?

The canonical SMILES for trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid is CC(=O)NCC(=O)NC1CCC(=O)NCCCC(C(=O)O)NC(=O)[C@H](C)NC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid?

The InChIKey is HIUMRTCNLIZUCR-GNLLQZNRSA-N. The full InChI is InChI=1S/C33H47N9O11/c1-18-29(48)41-23(33(52)53)9-6-14-35-26(45)13-11-21(39-28(47)16-36-19(2)43)31(50)40-22(10-12-25(34)44)32(51)42-24(15-20-7-4-3-5-8-20)30(49)37-17-27(46)38-18/h3-5,7-8,18,21-24H,6,9-17H2,1-2H3,(H2,34,44)(H,35,45)(H,36,43)(H,37,49)(H,38,46)(H,39,47)(H,40,50)(H,41,48)(H,42,51)(H,52,53)/t18-,21?,22-,23?,24?/m0/s1.

What are the key properties of trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid?

trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid has a molecular weight of 745.79 g/mol, XLogP of -4.03, 9 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(2S,11S)-22-[(2-acetamidoacetyl)amino]-2-(3-amino-3-oxopropyl)-5-benzyl-11-methyl-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid is sourced from PubChem (CID 126763495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).