[(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C33H45N7O11 — CID 56955430

About [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 56955430) has the molecular formula C33H45N7O11 and a molecular weight of 715.76 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 56955430
• Molecular Formula: C33H45N7O11
• Molecular Weight: 715.76 g/mol
• Exact Mass: 715.32
• IUPAC Name: [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(=O)CCC(=O)O[C@@H]1[C@H](OC(=O)CCC(C)=O)[C@@H](COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)O[C@H]1n1cc2c3c(ncnc31)N(C)N=C2N
• InChI: InChI=1S/C33H45N7O11/c1-16(2)24(37-32(46)51-33(5,6)7)31(45)47-14-20-25(49-21(43)11-9-17(3)41)26(50-22(44)12-10-18(4)42)30(48-20)40-13-19-23-28(35-15-36-29(23)40)39(8)38-27(19)34/h13,15-16,20,24-26,30H,9-12,14H2,1-8H3,(H2,34,38)(H,37,46)/t20-,24+,25-,26-,30-/m1/s1
• InChIKey: WFKYHSMAZPVTQF-UMCPNSMOSA-N
• XLogP: 2.05
• TPSA: 232.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.76
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 56955430) is [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(=O)CCC(=O)O[C@@H]1[C@H](OC(=O)CCC(C)=O)[C@@H](COC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)O[C@H]1n1cc2c3c(ncnc31)N(C)N=C2N.

What is the InChIKey of [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is WFKYHSMAZPVTQF-UMCPNSMOSA-N. The full InChI is InChI=1S/C33H45N7O11/c1-16(2)24(37-32(46)51-33(5,6)7)31(45)47-14-20-25(49-21(43)11-9-17(3)41)26(50-22(44)12-10-18(4)42)30(48-20)40-13-19-23-28(35-15-36-29(23)40)39(8)38-27(19)34/h13,15-16,20,24-26,30H,9-12,14H2,1-8H3,(H2,34,38)(H,37,46)/t20-,24+,25-,26-,30-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 715.76 g/mol, XLogP of 2.05, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,4-bis(4-oxopentanoyloxy)oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 56955430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).