14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

C43H66N12O13 — CID 123913069

About 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (PubChem CID 123913069) has the molecular formula C43H66N12O13 and a molecular weight of 959.07 g/mol. Its IUPAC name is 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

Molecular Properties

• Compound Name: 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• PubChem CID: 123913069
• Molecular Formula: C43H66N12O13
• Molecular Weight: 959.07 g/mol
• Exact Mass: 958.49
• IUPAC Name: 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)CCC(C(=O)N(C)CC(=O)NC(C(=O)NCC(N)=O)C(C)(C)C)NC(=O)C(CC(N)=O)NC(C=O)C(CCC(N)=O)NC1=O
• InChI: InChI=1S/C43H66N12O13/c1-7-22(2)36-40(66)51-25(12-14-30(44)58)29(21-56)49-28(17-31(45)59)38(64)52-26(42(68)55(6)20-35(63)53-37(43(3,4)5)41(67)48-18-32(46)60)13-15-33(61)47-19-34(62)50-27(39(65)54-36)16-23-8-10-24(57)11-9-23/h8-11,21-22,25-29,36-37,49,57H,7,12-20H2,1-6H3,(H2,44,58)(H2,45,59)(H2,46,60)(H,47,61)(H,48,67)(H,50,62)(H,51,66)(H,52,64)(H,53,63)(H,54,65)
• InChIKey: RMRYNSYXJZOENF-UHFFFAOYSA-N
• XLogP: -4.91
• TPSA: 402.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.07
LogP ≤ 5	-4.91
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The IUPAC name of 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (CID 123913069) is 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

What is the SMILES notation for 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The canonical SMILES for 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)CCC(C(=O)N(C)CC(=O)NC(C(=O)NCC(N)=O)C(C)(C)C)NC(=O)C(CC(N)=O)NC(C=O)C(CCC(N)=O)NC1=O.

What is the InChIKey of 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The InChIKey is RMRYNSYXJZOENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N12O13/c1-7-22(2)36-40(66)51-25(12-14-30(44)58)29(21-56)49-28(17-31(45)59)38(64)52-26(42(68)55(6)20-35(63)53-37(43(3,4)5)41(67)48-18-32(46)60)13-15-33(61)47-19-34(62)50-27(39(65)54-36)16-23-8-10-24(57)11-9-23/h8-11,21-22,25-29,36-37,49,57H,7,12-20H2,1-6H3,(H2,44,58)(H2,45,59)(H2,46,60)(H,47,61)(H,48,67)(H,50,62)(H,51,66)(H,52,64)(H,53,63)(H,54,65).

What are the key properties of 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide has a molecular weight of 959.07 g/mol, XLogP of -4.91, 17 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-12-formyl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,15,20-pentaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is sourced from PubChem (CID 123913069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).