(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C34H45N5O7 — CID 68859320

About (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 68859320) has the molecular formula C34H45N5O7 and a molecular weight of 635.76 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 68859320
• Molecular Formula: C34H45N5O7
• Molecular Weight: 635.76 g/mol
• Exact Mass: 635.33
• IUPAC Name: (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: O=C(NC1CCCC1)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O
• InChI: InChI=1S/C34H45N5O7/c40-29-28-18-26(46-33(45)38-17-16-22-10-6-7-11-23(22)20-38)21-39(28)30(41)27(36-32(44)35-25-13-8-9-14-25)15-5-3-1-2-4-12-24-19-34(24,37-29)31(42)43/h4,6-7,10-12,24-28H,1-3,5,8-9,13-21H2,(H,37,40)(H,42,43)(H2,35,36,44)/t24-,26-,27+,28+,34-/m1/s1
• InChIKey: NAKYHFAURMCONT-SSSWCZGQSA-N
• XLogP: 3.24
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.76
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 68859320) is (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-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,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C(NC1CCCC1)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is NAKYHFAURMCONT-SSSWCZGQSA-N. The full InChI is InChI=1S/C34H45N5O7/c40-29-28-18-26(46-33(45)38-17-16-22-10-6-7-11-23(22)20-38)21-39(28)30(41)27(36-32(44)35-25-13-8-9-14-25)15-5-3-1-2-4-12-24-19-34(24,37-29)31(42)43/h4,6-7,10-12,24-28H,1-3,5,8-9,13-21H2,(H,37,40)(H,42,43)(H2,35,36,44)/t24-,26-,27+,28+,34-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 635.76 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-(cyclopentylcarbamoylamino)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 68859320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).