tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate

C39H51N5O7S — CID 58363475

About tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (PubChem CID 58363475) has the molecular formula C39H51N5O7S and a molecular weight of 733.93 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• PubChem CID: 58363475
• Molecular Formula: C39H51N5O7S
• Molecular Weight: 733.93 g/mol
• Exact Mass: 733.35
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate
• SMILES: CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(Cc4ccc5ccccc5n4)C[C@H]3CN2C1=O
• InChI: InChI=1S/C39H51N5O7S/c1-38(2,3)51-33(45)19-26-12-7-5-4-6-8-13-28-20-39(28,37(48)42-52(49,50)30-17-18-30)41-35(46)34-31-24-43(21-27(31)22-44(34)36(26)47)23-29-16-15-25-11-9-10-14-32(25)40-29/h8-11,13-16,26-28,30-31,34H,4-7,12,17-24H2,1-3H3,(H,41,46)(H,42,48)/b13-8-/t26-,27+,28-,31+,34+,39-/m1/s1
• InChIKey: QUQKCVUAAGPWAR-BSJHCQNYSA-N
• XLogP: 3.85
• TPSA: 155.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.93
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate (CID 58363475) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate is CC(C)(C)OC(=O)C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2[C@H]3CN(Cc4ccc5ccccc5n4)C[C@H]3CN2C1=O.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

The InChIKey is QUQKCVUAAGPWAR-BSJHCQNYSA-N. The full InChI is InChI=1S/C39H51N5O7S/c1-38(2,3)51-33(45)19-26-12-7-5-4-6-8-13-28-20-39(28,37(48)42-52(49,50)30-17-18-30)41-35(46)34-31-24-43(21-27(31)22-44(34)36(26)47)23-29-16-15-25-11-9-10-14-32(25)40-29/h8-11,13-16,26-28,30-31,34H,4-7,12,17-24H2,1-3H3,(H,41,46)(H,42,48)/b13-8-/t26-,27+,28-,31+,34+,39-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate has a molecular weight of 733.93 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,14R,18S,22R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-20-(quinolin-2-ylmethyl)-3,16,20-triazatetracyclo[14.6.0.04,6.018,22]docos-7-en-14-yl]acetate is sourced from PubChem (CID 58363475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).