(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C34H46N4O7 — CID 25010320

About (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 25010320) has the molecular formula C34H46N4O7 and a molecular weight of 622.76 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 25010320
• Molecular Formula: C34H46N4O7
• Molecular Weight: 622.76 g/mol
• Exact Mass: 622.34
• IUPAC Name: (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CCC/C(=N\O[C@@H]1C[C@H]2C(=O)N[C@@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1)c1ccccc1
• InChI: InChI=1S/C34H46N4O7/c1-2-13-27(23-14-7-6-8-15-23)37-45-26-20-29-30(39)36-34(32(41)42)21-24(34)16-9-4-3-5-10-19-28(31(40)38(29)22-26)35-33(43)44-25-17-11-12-18-25/h6-9,14-16,24-26,28-29H,2-5,10-13,17-22H2,1H3,(H,35,43)(H,36,39)(H,41,42)/b16-9-,37-27+/t24-,26-,28+,29+,34+/m1/s1
• InChIKey: IYIVKOMWPIMTEF-JHIKUMRKSA-N
• XLogP: 4.69
• TPSA: 146.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.76
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 25010320) is (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CCC/C(=N\O[C@@H]1C[C@H]2C(=O)N[C@@]3(C(=O)O)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1)c1ccccc1.

What is the InChIKey of (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is IYIVKOMWPIMTEF-JHIKUMRKSA-N. The full InChI is InChI=1S/C34H46N4O7/c1-2-13-27(23-14-7-6-8-15-23)37-45-26-20-29-30(39)36-34(32(41)42)21-24(34)16-9-4-3-5-10-19-28(31(40)38(29)22-26)35-33(43)44-25-17-11-12-18-25/h6-9,14-16,24-26,28-29H,2-5,10-13,17-22H2,1H3,(H,35,43)(H,36,39)(H,41,42)/b16-9-,37-27+/t24-,26-,28+,29+,34+/m1/s1.

What are the key properties of (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 622.76 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[(E)-1-phenylbutylideneamino]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 25010320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).