(2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide

C45H70N12O15 — CID 177432897

About (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide

(2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide (PubChem CID 177432897) has the molecular formula C45H70N12O15 and a molecular weight of 1019.12 g/mol. Its IUPAC name is (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide.

Molecular Properties

• Compound Name: (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide
• PubChem CID: 177432897
• Molecular Formula: C45H70N12O15
• Molecular Weight: 1019.12 g/mol
• Exact Mass: 1018.51
• IUPAC Name: (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide
• SMILES: CCCCCCCCCCCCNC(=O)C1CC(=O)N[C@H](CO)C(=O)NC(Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)N[C@@H](CO)C(=O)NC(CC(N)=O)C(=O)N1
• InChI: InChI=1S/C45H70N12O15/c1-2-3-4-5-6-7-8-9-10-11-16-49-39(66)31-21-37(64)52-32(23-58)44(71)53-27(17-25-12-14-26(60)15-13-25)41(68)54-28(18-34(46)61)40(67)50-22-38(65)51-29(19-35(47)62)42(69)57-33(24-59)45(72)55-30(20-36(48)63)43(70)56-31/h12-15,27-33,58-60H,2-11,16-24H2,1H3,(H2,46,61)(H2,47,62)(H2,48,63)(H,49,66)(H,50,67)(H,51,65)(H,52,64)(H,53,71)(H,54,68)(H,55,72)(H,56,70)(H,57,69)/t27?,28-,29?,30?,31?,32-,33+/m1/s1
• InChIKey: MASOKCCEVQELSY-DIMVVQSASA-N
• XLogP: -5.50
• TPSA: 451.86 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.12
LogP ≤ 5	-5.50
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide?

The IUPAC name of (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide (CID 177432897) is (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide.

What is the SMILES notation for (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide?

The canonical SMILES for (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide is CCCCCCCCCCCCNC(=O)C1CC(=O)N[C@H](CO)C(=O)NC(Cc2ccc(O)cc2)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NC(CC(N)=O)C(=O)N[C@@H](CO)C(=O)NC(CC(N)=O)C(=O)N1.

What is the InChIKey of (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide?

The InChIKey is MASOKCCEVQELSY-DIMVVQSASA-N. The full InChI is InChI=1S/C45H70N12O15/c1-2-3-4-5-6-7-8-9-10-11-16-49-39(66)31-21-37(64)52-32(23-58)44(71)53-27(17-25-12-14-26(60)15-13-25)41(68)54-28(18-34(46)61)40(67)50-22-38(65)51-29(19-35(47)62)42(69)57-33(24-59)45(72)55-30(20-36(48)63)43(70)56-31/h12-15,27-33,58-60H,2-11,16-24H2,1H3,(H2,46,61)(H2,47,62)(H2,48,63)(H,49,66)(H,50,67)(H,51,65)(H,52,64)(H,53,71)(H,54,68)(H,55,72)(H,56,70)(H,57,69)/t27?,28-,29?,30?,31?,32-,33+/m1/s1.

What are the key properties of (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide?

(2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide has a molecular weight of 1019.12 g/mol, XLogP of -5.50, 22 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,8R,17S)-8,14,20-tris(2-amino-2-oxoethyl)-N-dodecyl-2,17-bis(hydroxymethyl)-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carboxamide is sourced from PubChem (CID 177432897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).