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

C43H66N12O13 — CID 123346914

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

1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide (PubChem CID 123346914) has the molecular formula C43H66N12O13 and a molecular weight of 959.07 g/mol. Its IUPAC name is 1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide
• PubChem CID: 123346914
• Molecular Formula: C43H66N12O13
• Molecular Weight: 959.07 g/mol
• Exact Mass: 958.49
• IUPAC Name: 1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)CCC(C(=O)N2CCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)O)NC1=O
• InChI: InChI=1S/C43H66N12O13/c1-5-22(4)36-42(67)50-25(10-12-31(44)57)38(63)52-29(18-32(45)58)39(64)51-26(43(68)55-15-14-30(55)41(66)53-27(16-21(2)3)37(62)48-19-33(46)59)11-13-34(60)47-20-35(61)49-28(40(65)54-36)17-23-6-8-24(56)9-7-23/h6-9,21-22,25-31,36,56-57H,5,10-20,44H2,1-4H3,(H2,45,58)(H2,46,59)(H,47,60)(H,48,62)(H,49,61)(H,50,67)(H,51,64)(H,52,63)(H,53,66)(H,54,65)
• InChIKey: AUXKPSIVYNKNJR-UHFFFAOYSA-N
• XLogP: -5.02
• TPSA: 405.77 Ų
• H-Bond Donors: 13
• 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	-5.02
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide (CID 123346914) is 1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide.

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

The canonical SMILES for 1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide is CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC(=O)CCC(C(=O)N2CCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)O)NC1=O.

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

The InChIKey is AUXKPSIVYNKNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66N12O13/c1-5-22(4)36-42(67)50-25(10-12-31(44)57)38(63)52-29(18-32(45)58)39(64)51-26(43(68)55-15-14-30(55)41(66)53-27(16-21(2)3)37(62)48-19-33(46)59)11-13-34(60)47-20-35(61)49-28(40(65)54-36)17-23-6-8-24(56)9-7-23/h6-9,21-22,25-31,36,56-57H,5,10-20,44H2,1-4H3,(H2,45,58)(H2,46,59)(H,47,60)(H,48,62)(H,49,61)(H,50,67)(H,51,64)(H,52,63)(H,53,66)(H,54,65).

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

1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide has a molecular weight of 959.07 g/mol, XLogP of -5.02, 17 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-(3-amino-3-hydroxypropyl)-14-(2-amino-2-oxoethyl)-8-butan-2-yl-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]azetidine-2-carboxamide is sourced from PubChem (CID 123346914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).