(1S,4R,6S,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H42ClN5O7 — CID 91340351

About (1S,4R,6S,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91340351) has the molecular formula C32H42ClN5O7 and a molecular weight of 644.17 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-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-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91340351
• Molecular Formula: C32H42ClN5O7
• Molecular Weight: 644.17 g/mol
• Exact Mass: 643.28
• IUPAC Name: (1S,4R,6S,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)NC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O
• InChI: InChI=1S/C32H42ClN5O7/c1-31(2,3)36-29(43)34-24-13-8-6-4-5-7-11-20-15-32(20,28(41)42)35-26(39)25-14-21(17-38(25)27(24)40)45-30(44)37-16-19-10-9-12-23(33)22(19)18-37/h7,9-12,20-21,24-25H,4-6,8,13-18H2,1-3H3,(H,35,39)(H,41,42)(H2,34,36,43)/t20-,21-,24+,25+,32-/m1/s1
• InChIKey: BWBHWIWGXYWCJG-BSUWFDNTSA-N
• XLogP: 3.71
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.17
LogP ≤ 5	3.71
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-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-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-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91340351) is (1S,4R,6S,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-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-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-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-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)NC(=O)N[C@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(Cl)c4C3)CN2C1=O.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is BWBHWIWGXYWCJG-BSUWFDNTSA-N. The full InChI is InChI=1S/C32H42ClN5O7/c1-31(2,3)36-29(43)34-24-13-8-6-4-5-7-11-20-15-32(20,28(41)42)35-26(39)25-14-21(17-38(25)27(24)40)45-30(44)37-16-19-10-9-12-23(33)22(19)18-37/h7,9-12,20-21,24-25H,4-6,8,13-18H2,1-3H3,(H,35,39)(H,41,42)(H2,34,36,43)/t20-,21-,24+,25+,32-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-14-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 644.17 g/mol, XLogP of 3.71, 3 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-(tert-butylcarbamoylamino)-18-(4-chloro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91340351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).