[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate

C63H100N10O20 — CID 161412916

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 161412916) has the molecular formula C63H100N10O20 and a molecular weight of 1317.54 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 161412916
• Molecular Formula: C63H100N10O20
• Molecular Weight: 1317.54 g/mol
• Exact Mass: 1316.71
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC2CCCCCc3c2nnn3[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)NC(=O)CCOCCOCCOCCOCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1
• InChI: InChI=1S/C63H100N10O20/c1-38(2)44-34-52(78)72(60(44)84)24-26-88-28-30-90-32-31-89-29-27-87-25-21-50(76)68-45(14-10-11-22-65-51(77)37-91-48-16-9-7-8-15-46-54(48)70-71-73(46)61-57(81)56(80)55(79)49(35-74)93-61)59(83)69-53(39(3)4)47(75)33-42(13-12-23-66-63(64)86)58(82)67-43-19-17-41(18-20-43)36-92-62(85)40(5)6/h17-20,38-40,42,44-45,48-49,53,55-57,61,74,79-81H,7-16,21-37H2,1-6H3,(H,65,77)(H,67,82)(H,68,76)(H,69,83)(H3,64,66,86)/t42-,44?,45-,48?,49-,53+,55+,56+,57-,61-/m1/s1
• InChIKey: XIOXYPWOYKHIGH-HYIADAFHSA-N
• XLogP: 1.19
• TPSA: 419.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 42
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.54
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

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 [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 161412916) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC2CCCCCc3c2nnn3[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)NC(=O)CCOCCOCCOCCOCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is XIOXYPWOYKHIGH-HYIADAFHSA-N. The full InChI is InChI=1S/C63H100N10O20/c1-38(2)44-34-52(78)72(60(44)84)24-26-88-28-30-90-32-31-89-29-27-87-25-21-50(76)68-45(14-10-11-22-65-51(77)37-91-48-16-9-7-8-15-46-54(48)70-71-73(46)61-57(81)56(80)55(79)49(35-74)93-61)59(83)69-53(39(3)4)47(75)33-42(13-12-23-66-63(64)86)58(82)67-43-19-17-41(18-20-43)36-92-62(85)40(5)6/h17-20,38-40,42,44-45,48-49,53,55-57,61,74,79-81H,7-16,21-37H2,1-6H3,(H,65,77)(H,67,82)(H,68,76)(H,69,83)(H3,64,66,86)/t42-,44?,45-,48?,49-,53+,55+,56+,57-,61-/m1/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 1317.54 g/mol, XLogP of 1.19, 42 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-2-[3-[2-[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 161412916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).