tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate

C30H32ClN5O5 — CID 58874248

About tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate (PubChem CID 58874248) has the molecular formula C30H32ClN5O5 and a molecular weight of 578.07 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate
• PubChem CID: 58874248
• Molecular Formula: C30H32ClN5O5
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.21
• IUPAC Name: tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate
• SMILES: Cn1c(=O)c2c(nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2Cl)c2cc3c(cc21)C(=O)OC3
• InChI: InChI=1S/C30H32ClN5O5/c1-30(2,3)41-29(39)32-19-9-7-11-35(15-19)28-33-24-21-12-18-16-40-27(38)20(18)13-23(21)34(4)26(37)25(24)36(28)14-17-8-5-6-10-22(17)31/h5-6,8,10,12-13,19H,7,9,11,14-16H2,1-4H3,(H,32,39)/t19-/m1/s1
• InChIKey: UXHXLSRGSJQCTN-LJQANCHMSA-N
• XLogP: 4.75
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate (CID 58874248) is tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate is Cn1c(=O)c2c(nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n2Cc2ccccc2Cl)c2cc3c(cc21)C(=O)OC3.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate?

The InChIKey is UXHXLSRGSJQCTN-LJQANCHMSA-N. The full InChI is InChI=1S/C30H32ClN5O5/c1-30(2,3)41-29(39)32-19-9-7-11-35(15-19)28-33-24-21-12-18-16-40-27(38)20(18)13-23(21)34(4)26(37)25(24)36(28)14-17-8-5-6-10-22(17)31/h5-6,8,10,12-13,19H,7,9,11,14-16H2,1-4H3,(H,32,39)/t19-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate has a molecular weight of 578.07 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-[(2-chlorophenyl)methyl]-8-methyl-7,12-dioxo-13-oxa-3,5,8-triazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),3,10,15-pentaen-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58874248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).