(1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C33H45N5O8 — CID 68859431

About (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 68859431) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 68859431
• Molecular Formula: C33H45N5O8
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4c(N)cccc4C3)CN2C1=O
• InChI: InChI=1S/C33H45N5O8/c1-32(2,3)46-30(43)35-25-13-8-6-4-5-7-11-21-17-33(21,29(41)42)36-27(39)26-16-22(19-38(26)28(25)40)45-31(44)37-15-14-23-20(18-37)10-9-12-24(23)34/h7,9-12,21-22,25-26H,4-6,8,13-19,34H2,1-3H3,(H,35,43)(H,36,39)(H,41,42)/b11-7+/t21-,22-,25+,26+,33-/m1/s1
• InChIKey: CNVPOOXVIDWNAZ-AWQAQHQMSA-N
• XLogP: 3.11
• TPSA: 180.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68859431) is (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C/[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4c(N)cccc4C3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is CNVPOOXVIDWNAZ-AWQAQHQMSA-N. The full InChI is InChI=1S/C33H45N5O8/c1-32(2,3)46-30(43)35-25-13-8-6-4-5-7-11-21-17-33(21,29(41)42)36-27(39)26-16-22(19-38(26)28(25)40)45-31(44)37-15-14-23-20(18-37)10-9-12-24(23)34/h7,9-12,21-22,25-26H,4-6,8,13-19,34H2,1-3H3,(H,35,43)(H,36,39)(H,41,42)/b11-7+/t21-,22-,25+,26+,33-/m1/s1.

What are the key properties of (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 639.75 g/mol, XLogP of 3.11, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7E,14S,18R)-18-(5-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 68859431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).