6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

C51H69N9O16 — CID 174253717

About 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 174253717) has the molecular formula C51H69N9O16 and a molecular weight of 1064.16 g/mol. Its IUPAC name is 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 174253717
• Molecular Formula: C51H69N9O16
• Molecular Weight: 1064.16 g/mol
• Exact Mass: 1063.49
• IUPAC Name: 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(OC3CC(O)CC(C(=O)O)O3)c(CNC(=O)CCNC(=O)CNC(=O)C(CN)N3C(=O)C=CC3=O)c2)c1
• InChI: InChI=1S/C51H69N9O16/c1-28(47(69)70)17-19-59(8)46(68)43(50(2,3)4)58-45(67)42(53-7)51(5,6)31-10-9-11-32(21-31)57-49(73)74-27-29-12-13-35(75-41-23-33(61)22-36(76-41)48(71)72)30(20-29)25-55-37(62)16-18-54-38(63)26-56-44(66)34(24-52)60-39(64)14-15-40(60)65/h9-15,17,20-21,33-34,36,41-43,53,61H,16,18-19,22-27,52H2,1-8H3,(H,54,63)(H,55,62)(H,56,66)(H,57,73)(H,58,67)(H,69,70)(H,71,72)/b28-17+
• InChIKey: PGJWGGTZOJKTLL-OGLMXYFKSA-N
• XLogP: 0.14
• TPSA: 363.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.16
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 174253717) is 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)O)C(C)(C)C)C(C)(C)c1cccc(NC(=O)OCc2ccc(OC3CC(O)CC(C(=O)O)O3)c(CNC(=O)CCNC(=O)CNC(=O)C(CN)N3C(=O)C=CC3=O)c2)c1.

What is the InChIKey of 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is PGJWGGTZOJKTLL-OGLMXYFKSA-N. The full InChI is InChI=1S/C51H69N9O16/c1-28(47(69)70)17-19-59(8)46(68)43(50(2,3)4)58-45(67)42(53-7)51(5,6)31-10-9-11-32(21-31)57-49(73)74-27-29-12-13-35(75-41-23-33(61)22-36(76-41)48(71)72)30(20-29)25-55-37(62)16-18-54-38(63)26-56-44(66)34(24-52)60-39(64)14-15-40(60)65/h9-15,17,20-21,33-34,36,41-43,53,61H,16,18-19,22-27,52H2,1-8H3,(H,54,63)(H,55,62)(H,56,66)(H,57,73)(H,58,67)(H,69,70)(H,71,72)/b28-17+.

What are the key properties of 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?

6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1064.16 g/mol, XLogP of 0.14, 25 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-[[2-[[3-amino-2-(2,5-dioxopyrrol-1-yl)propanoyl]amino]acetyl]amino]propanoylamino]methyl]-4-[[3-[4-[[1-[[(E)-3-carboxybut-2-enyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174253717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).