[3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate

C28H37N7O11 — CID 135879982

About [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate

[3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate (PubChem CID 135879982) has the molecular formula C28H37N7O11 and a molecular weight of 647.64 g/mol. Its IUPAC name is [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate
• PubChem CID: 135879982
• Molecular Formula: C28H37N7O11
• Molecular Weight: 647.64 g/mol
• Exact Mass: 647.26
• IUPAC Name: [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCOC(=O)Nc1cc(=O)nc2c3c(n(C4OC(CO)C(OC(=O)CNC(=O)C(N)C(C)C)C4(C)O)cc13)N=CN2
• InChI: InChI=1S/C28H37N7O11/c1-12(2)20(29)24(39)30-7-18(38)46-21-16(9-36)45-26(28(21,5)42)35-8-14-15(33-27(41)44-11-43-25(40)13(3)4)6-17(37)34-22-19(14)23(35)32-10-31-22/h6,8,10,12-13,16,20-21,26,36,42H,7,9,11,29H2,1-5H3,(H,30,39)(H,33,41)(H,31,32,34,37)
• InChIKey: GQKQPOQZOHEMCT-UHFFFAOYSA-N
• XLogP: -0.16
• TPSA: 255.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	647.64
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate?

The IUPAC name of [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate (CID 135879982) is [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate.

What is the SMILES notation for [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate?

The canonical SMILES for [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate is CC(C)C(=O)OCOC(=O)Nc1cc(=O)nc2c3c(n(C4OC(CO)C(OC(=O)CNC(=O)C(N)C(C)C)C4(C)O)cc13)N=CN2.

What is the InChIKey of [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate?

The InChIKey is GQKQPOQZOHEMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O11/c1-12(2)20(29)24(39)30-7-18(38)46-21-16(9-36)45-26(28(21,5)42)35-8-14-15(33-27(41)44-11-43-25(40)13(3)4)6-17(37)34-22-19(14)23(35)32-10-31-22/h6,8,10,12-13,16,20-21,26,36,42H,7,9,11,29H2,1-5H3,(H,30,39)(H,33,41)(H,31,32,34,37).

What are the key properties of [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate?

[3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate has a molecular weight of 647.64 g/mol, XLogP of -0.16, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-[(2-amino-3-methylbutanoyl)amino]acetyl]oxy-3-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-10-oxo-3,5,7,9-tetrazatricyclo[6.4.1.04,13]trideca-1,4(13),5,8,11-pentaen-12-yl]carbamoyloxymethyl 2-methylpropanoate is sourced from PubChem (CID 135879982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).