carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate

C44H61N5O15 — CID 158027713

About carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate

carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158027713) has the molecular formula C44H61N5O15 and a molecular weight of 899.99 g/mol. Its IUPAC name is carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 158027713
• Molecular Formula: C44H61N5O15
• Molecular Weight: 899.99 g/mol
• Exact Mass: 899.42
• IUPAC Name: carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: COCCOCCn1cc(CC(C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc2ccc(COC(=O)C(C)(C)C)c(CC[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)N2C(=O)C=CC2=O)nn1.O=C=O
• InChI: InChI=1S/C43H61N5O13.CO2/c1-25(2)31(21-34(50)32(48-37(52)12-13-38(48)53)20-30-22-47(46-45-30)14-15-59-17-16-58-7)41(56)44-26(3)33(49)19-27-8-9-29(23-61-42(57)43(4,5)6)28(18-27)10-11-36-40(55)39(54)35(51)24-60-36;2-1-3/h8-9,12-13,18,22,25-26,31-32,35-36,39-40,51,54-55H,10-11,14-17,19-21,23-24H2,1-7H3,(H,44,56);/t26-,31-,32?,35+,36-,39-,40-;/m0./s1
• InChIKey: FGUKDJTTXKSGKN-FSVUUOGISA-N
• XLogP: 0.25
• TPSA: 280.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.99
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate (CID 158027713) is carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate is COCCOCCn1cc(CC(C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc2ccc(COC(=O)C(C)(C)C)c(CC[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)N2C(=O)C=CC2=O)nn1.O=C=O.

What is the InChIKey of carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is FGUKDJTTXKSGKN-FSVUUOGISA-N. The full InChI is InChI=1S/C43H61N5O13.CO2/c1-25(2)31(21-34(50)32(48-37(52)12-13-38(48)53)20-30-22-47(46-45-30)14-15-59-17-16-58-7)41(56)44-26(3)33(49)19-27-8-9-29(23-61-42(57)43(4,5)6)28(18-27)10-11-36-40(55)39(54)35(51)24-60-36;2-1-3/h8-9,12-13,18,22,25-26,31-32,35-36,39-40,51,54-55H,10-11,14-17,19-21,23-24H2,1-7H3,(H,44,56);/t26-,31-,32?,35+,36-,39-,40-;/m0./s1.

What are the key properties of carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate?

carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 899.99 g/mol, XLogP of 0.25, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[4-[(3S)-3-[[(2S)-5-(2,5-dioxopyrrol-1-yl)-6-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]-2-[2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]ethyl]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158027713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).