tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate

C43H67N5O12 — CID 177458829

About tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate

tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate (PubChem CID 177458829) has the molecular formula C43H67N5O12 and a molecular weight of 846.03 g/mol. Its IUPAC name is tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate
• PubChem CID: 177458829
• Molecular Formula: C43H67N5O12
• Molecular Weight: 846.03 g/mol
• Exact Mass: 845.48
• IUPAC Name: tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate
• SMILES: COc1ccc(C[C@H]2C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)OC(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2C)cc1
• InChI: InChI=1S/C43H67N5O12/c1-23(2)20-29-39(53)48-19-13-14-30(48)40(54)47(11)31(21-27-15-17-28(57-12)18-16-27)41(55)58-26(7)35(46-42(56)60-43(8,9)10)37(51)45-34(24(3)4)32(49)22-33(50)59-36(25(5)6)38(52)44-29/h15-18,23-26,29-32,34-36,49H,13-14,19-22H2,1-12H3,(H,44,52)(H,45,51)(H,46,56)/t26-,29+,30+,31+,32+,34-,35+,36?/m1/s1
• InChIKey: MQAWUIIYGONFEK-GXADBJDYSA-N
• XLogP: 2.88
• TPSA: 219.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.03
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate (CID 177458829) is tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate is COc1ccc(C[C@H]2C(=O)O[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(C)C)[C@@H](O)CC(=O)OC(C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2C)cc1.

What is the InChIKey of tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate?

The InChIKey is MQAWUIIYGONFEK-GXADBJDYSA-N. The full InChI is InChI=1S/C43H67N5O12/c1-23(2)20-29-39(53)48-19-13-14-30(48)40(54)47(11)31(21-27-15-17-28(57-12)18-16-27)41(55)58-26(7)35(46-42(56)60-43(8,9)10)37(51)45-34(24(3)4)32(49)22-33(50)59-36(25(5)6)38(52)44-29/h15-18,23-26,29-32,34-36,49H,13-14,19-22H2,1-12H3,(H,44,52)(H,45,51)(H,46,56)/t26-,29+,30+,31+,32+,34-,35+,36?/m1/s1.

What are the key properties of tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate?

tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate has a molecular weight of 846.03 g/mol, XLogP of 2.88, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,10S,11R,14S,15R,18S,21S)-10-hydroxy-18-[(4-methoxyphenyl)methyl]-15,19-dimethyl-3-(2-methylpropyl)-2,5,8,13,17,20-hexaoxo-6,11-di(propan-2-yl)-7,16-dioxa-1,4,12,19-tetrazabicyclo[19.3.0]tetracosan-14-yl]carbamate is sourced from PubChem (CID 177458829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).