2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid

C28H51N9O10 — CID 176574711

About 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid

2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid (PubChem CID 176574711) has the molecular formula C28H51N9O10 and a molecular weight of 673.77 g/mol. Its IUPAC name is 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid
• PubChem CID: 176574711
• Molecular Formula: C28H51N9O10
• Molecular Weight: 673.77 g/mol
• Exact Mass: 673.38
• IUPAC Name: 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NCC(CC(=O)O)NC(=O)CONC(O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O
• InChI: InChI=1S/C28H51N9O10/c1-15(2)10-20-26(44)32-13-22(39)35-19(6-4-5-9-29)28(46)33-16(3)25(43)37-47-14-23(40)34-17(11-24(41)42)12-31-18(27(45)36-20)7-8-21(30)38/h15-20,25,31,37,43H,4-14,29H2,1-3H3,(H2,30,38)(H,32,44)(H,33,46)(H,34,40)(H,35,39)(H,36,45)(H,41,42)/t16-,17?,18-,19-,20-,25?/m0/s1
• InChIKey: KQMFMXCMQFREDG-ZLTBTBTFSA-N
• XLogP: -4.21
• TPSA: 305.43 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid?

The IUPAC name of 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid (CID 176574711) is 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid.

What is the SMILES notation for 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid?

The canonical SMILES for 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NCC(CC(=O)O)NC(=O)CONC(O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC1=O.

What is the InChIKey of 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid?

The InChIKey is KQMFMXCMQFREDG-ZLTBTBTFSA-N. The full InChI is InChI=1S/C28H51N9O10/c1-15(2)10-20-26(44)32-13-22(39)35-19(6-4-5-9-29)28(46)33-16(3)25(43)37-47-14-23(40)34-17(11-24(41)42)12-31-18(27(45)36-20)7-8-21(30)38/h15-20,25,31,37,43H,4-14,29H2,1-3H3,(H2,30,38)(H,32,44)(H,33,46)(H,34,40)(H,35,39)(H,36,45)(H,41,42)/t16-,17?,18-,19-,20-,25?/m0/s1.

What are the key properties of 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid?

2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid has a molecular weight of 673.77 g/mol, XLogP of -4.21, 11 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S,7S,13S,16S)-7-(4-aminobutyl)-16-(3-amino-3-oxopropyl)-3-hydroxy-4-methyl-13-(2-methylpropyl)-6,9,12,15,21-pentaoxo-1-oxa-2,5,8,11,14,17,20-heptazacyclodocos-19-yl]acetic acid is sourced from PubChem (CID 176574711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).