(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid

C29H38N2O6 — CID 59266434

About (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid

(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid (PubChem CID 59266434) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid
• PubChem CID: 59266434
• Molecular Formula: C29H38N2O6
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.27
• IUPAC Name: (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid
• SMILES: CO[C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cc2cc2ccccc12
• InChI: InChI=1S/C29H38N2O6/c1-28(2,3)24-25(32)31-18-29(36-4,17-23(31)26(33)34)21-15-19(22-13-9-8-12-20(22)16-21)11-7-5-6-10-14-37-27(35)30-24/h8-9,12-13,15-16,23-24H,5-7,10-11,14,17-18H2,1-4H3,(H,30,35)(H,33,34)/t23-,24+,29-/m0/s1
• InChIKey: KMWUGHVTJYRKSY-IRYADYCUSA-N
• XLogP: 4.62
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid?

The IUPAC name of (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid (CID 59266434) is (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid.

What is the SMILES notation for (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid?

The canonical SMILES for (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid is CO[C@@]12C[C@@H](C(=O)O)N(C1)C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCc1cc2cc2ccccc12.

What is the InChIKey of (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid?

The InChIKey is KMWUGHVTJYRKSY-IRYADYCUSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-28(2,3)24-25(32)31-18-29(36-4,17-23(31)26(33)34)21-15-19(22-13-9-8-12-20(22)16-21)11-7-5-6-10-14-37-27(35)30-24/h8-9,12-13,15-16,23-24H,5-7,10-11,14,17-18H2,1-4H3,(H,30,35)(H,33,34)/t23-,24+,29-/m0/s1.

What are the key properties of (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid?

(2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid has a molecular weight of 510.63 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,7S)-7-tert-butyl-2-methoxy-6,9-dioxo-10-oxa-5,8-diazatetracyclo[15.7.1.12,5.018,23]hexacosa-1(24),17(25),18,20,22-pentaene-4-carboxylic acid is sourced from PubChem (CID 59266434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).