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

C46H72N12O13 — CID 123144593

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

14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (PubChem CID 123144593) has the molecular formula C46H72N12O13 and a molecular weight of 1001.15 g/mol. Its IUPAC name is 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-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]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• PubChem CID: 123144593
• Molecular Formula: C46H72N12O13
• Molecular Weight: 1001.15 g/mol
• Exact Mass: 1000.53
• IUPAC Name: 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• SMILES: CCCCCCCCC(NC(=O)CN(C)C(=O)C1CCC(=O)NCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
• InChI: InChI=1S/C46H72N12O13/c1-5-7-8-9-10-11-12-29(41(66)51-23-36(49)62)52-39(65)25-58(4)46(71)31-18-20-37(63)50-24-38(64)53-32(21-27-13-15-28(59)16-14-27)44(69)57-40(26(3)6-2)45(70)54-30(17-19-34(47)60)42(67)56-33(22-35(48)61)43(68)55-31/h13-16,26,29-33,40,59H,5-12,17-25H2,1-4H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,63)(H,51,66)(H,52,65)(H,53,64)(H,54,70)(H,55,68)(H,56,67)(H,57,69)
• InChIKey: RBHRMCKLHUXBKC-UHFFFAOYSA-N
• XLogP: -3.25
• TPSA: 402.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.15
LogP ≤ 5	-3.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-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]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (CID 123144593) is 14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-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]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-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]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is CCCCCCCCC(NC(=O)CN(C)C(=O)C1CCC(=O)NCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(C)CC)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O.

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

The InChIKey is RBHRMCKLHUXBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N12O13/c1-5-7-8-9-10-11-12-29(41(66)51-23-36(49)62)52-39(65)25-58(4)46(71)31-18-20-37(63)50-24-38(64)53-32(21-27-13-15-28(59)16-14-27)44(69)57-40(26(3)6-2)45(70)54-30(17-19-34(47)60)42(67)56-33(22-35(48)61)43(68)55-31/h13-16,26,29-33,40,59H,5-12,17-25H2,1-4H3,(H2,47,60)(H2,48,61)(H2,49,62)(H,50,63)(H,51,66)(H,52,65)(H,53,64)(H,54,70)(H,55,68)(H,56,67)(H,57,69).

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

14-(2-amino-2-oxoethyl)-N-[2-[[1-[(2-amino-2-oxoethyl)amino]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide has a molecular weight of 1001.15 g/mol, XLogP of -3.25, 23 rotatable bonds, 12 hydrogen bond donors, and 13 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]-1-oxodecan-2-yl]amino]-2-oxoethyl]-11-(3-amino-3-oxopropyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-N-methyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is sourced from PubChem (CID 123144593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).