N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide

C101H162N12O24 — CID 157225125

About N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide

N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide (PubChem CID 157225125) has the molecular formula C101H162N12O24 and a molecular weight of 1928.47 g/mol. Its IUPAC name is N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide.

Molecular Properties

• Compound Name: N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide
• PubChem CID: 157225125
• Molecular Formula: C101H162N12O24
• Molecular Weight: 1928.47 g/mol
• Exact Mass: 1927.18
• IUPAC Name: N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide
• SMILES: [H]/N=C(\C)CCCCCCCCCCCCCC(O)CC(=O)NC1C(=O)NC(C(C)CC)C(=O)CC(Cc2ccc(O)cc2)C(=O)NC(C(C)O)C(=O)NC(CC(N)=O)C(=O)CC(C)C(=O)OC1C.[H]/N=C(\C)CCCCCCCCCCCCCC(O)CC(=O)NC1C(=O)NC(C(C)CC)C(=O)CC(Cc2ccc(O)cc2)C(=O)NC(C(C)O)C(=O)NC(CCC(N)=O)C(=O)CC(C)C(=O)OC1C
• InChI: InChI=1S/C51H82N6O12.C50H80N6O12/c1-7-31(2)45-42(62)29-37(28-36-21-23-38(59)24-22-36)48(65)57-46(34(5)58)49(66)54-40(25-26-43(53)63)41(61)27-32(3)51(68)69-35(6)47(50(67)56-45)55-44(64)30-39(60)20-18-16-14-12-10-8-9-11-13-15-17-19-33(4)52;1-7-30(2)44-41(61)27-36(26-35-21-23-37(58)24-22-35)47(64)56-45(33(5)57)48(65)53-39(29-42(52)62)40(60)25-31(3)50(67)68-34(6)46(49(66)55-44)54-43(63)28-38(59)20-18-16-14-12-10-8-9-11-13-15-17-19-32(4)51/h21-24,31-32,34-35,37,39-40,45-47,52,58-60H,7-20,25-30H2,1-6H3,(H2,53,63)(H,54,66)(H,55,64)(H,56,67)(H,57,65);21-24,30-31,33-34,36,38-39,44-46,51,57-59H,7-20,25-29H2,1-6H3,(H2,52,62)(H,53,65)(H,54,63)(H,55,66)(H,56,64)/b52-33+;51-32+
• InChIKey: ATLHLAYCZKWMBW-OLGDMCQZSA-N
• XLogP: 8.70
• TPSA: 608.94 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 49
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1928.47
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide?

The IUPAC name of N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide (CID 157225125) is N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide.

What is the SMILES notation for N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide?

The canonical SMILES for N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide is [H]/N=C(\C)CCCCCCCCCCCCCC(O)CC(=O)NC1C(=O)NC(C(C)CC)C(=O)CC(Cc2ccc(O)cc2)C(=O)NC(C(C)O)C(=O)NC(CC(N)=O)C(=O)CC(C)C(=O)OC1C.[H]/N=C(\C)CCCCCCCCCCCCCC(O)CC(=O)NC1C(=O)NC(C(C)CC)C(=O)CC(Cc2ccc(O)cc2)C(=O)NC(C(C)O)C(=O)NC(CCC(N)=O)C(=O)CC(C)C(=O)OC1C.

What is the InChIKey of N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide?

The InChIKey is ATLHLAYCZKWMBW-OLGDMCQZSA-N. The full InChI is InChI=1S/C51H82N6O12.C50H80N6O12/c1-7-31(2)45-42(62)29-37(28-36-21-23-38(59)24-22-36)48(65)57-46(34(5)58)49(66)54-40(25-26-43(53)63)41(61)27-32(3)51(68)69-35(6)47(50(67)56-45)55-44(64)30-39(60)20-18-16-14-12-10-8-9-11-13-15-17-19-33(4)52;1-7-30(2)44-41(61)27-36(26-35-21-23-37(58)24-22-35)47(64)56-45(33(5)57)48(65)53-39(29-42(52)62)40(60)25-31(3)50(67)68-34(6)46(49(66)55-44)54-43(63)28-38(59)20-18-16-14-12-10-8-9-11-13-15-17-19-32(4)51/h21-24,31-32,34-35,37,39-40,45-47,52,58-60H,7-20,25-30H2,1-6H3,(H2,53,63)(H,54,66)(H,55,64)(H,56,67)(H,57,65);21-24,30-31,33-34,36,38-39,44-46,51,57-59H,7-20,25-29H2,1-6H3,(H2,52,62)(H,53,65)(H,54,63)(H,55,66)(H,56,64)/b52-33+;51-32+.

What are the key properties of N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide?

N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide has a molecular weight of 1928.47 g/mol, XLogP of 8.70, 49 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15-(2-amino-2-oxoethyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide;N-[15-(3-amino-3-oxopropyl)-6-butan-2-yl-12-(1-hydroxyethyl)-9-[(4-hydroxyphenyl)methyl]-2,18-dimethyl-4,7,10,13,16,19-hexaoxo-1-oxa-5,11,14-triazacyclononadec-3-yl]-3-hydroxy-17-iminooctadecanamide is sourced from PubChem (CID 157225125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).