tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate

C50H68N10O12 — CID 135210655

About tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate (PubChem CID 135210655) has the molecular formula C50H68N10O12 and a molecular weight of 1001.15 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate
• PubChem CID: 135210655
• Molecular Formula: C50H68N10O12
• Molecular Weight: 1001.15 g/mol
• Exact Mass: 1000.50
• IUPAC Name: tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCOCCNC(=O)C1CNC(=O)C2=CC=C(C(=O)NCCCNCCCCNCCCNC(=O)c3ccc(n(OCc4ccccc4)c3=O)C(=O)N1)C(O)N2OCc1ccccc1
• InChI: InChI=1S/C50H68N10O12/c1-50(2,3)72-49(68)56-29-31-69-30-28-55-44(63)39-32-57-45(64)40-20-18-37(47(66)59(40)70-33-35-14-6-4-7-15-35)42(61)53-26-12-24-51-22-10-11-23-52-25-13-27-54-43(62)38-19-21-41(46(65)58-39)60(48(38)67)71-34-36-16-8-5-9-17-36/h4-9,14-21,39,47,51-52,66H,10-13,22-34H2,1-3H3,(H,53,61)(H,54,62)(H,55,63)(H,56,68)(H,57,64)(H,58,65)
• InChIKey: REHUPULGMPZOHS-UHFFFAOYSA-N
• XLogP: 0.52
• TPSA: 281.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.15
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate (CID 135210655) is tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCNC(=O)C1CNC(=O)C2=CC=C(C(=O)NCCCNCCCCNCCCNC(=O)c3ccc(n(OCc4ccccc4)c3=O)C(=O)N1)C(O)N2OCc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate?

The InChIKey is REHUPULGMPZOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H68N10O12/c1-50(2,3)72-49(68)56-29-31-69-30-28-55-44(63)39-32-57-45(64)40-20-18-37(47(66)59(40)70-33-35-14-6-4-7-15-35)42(61)53-26-12-24-51-22-10-11-23-52-25-13-27-54-43(62)38-19-21-41(46(65)58-39)60(48(38)67)71-34-36-16-8-5-9-17-36/h4-9,14-21,39,47,51-52,66H,10-13,22-34H2,1-3H3,(H,53,61)(H,54,62)(H,55,63)(H,56,68)(H,57,64)(H,58,65).

What are the key properties of tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 1001.15 g/mol, XLogP of 0.52, 13 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[[10-hydroxy-2,7,12,27,29-pentaoxo-9,30-bis(phenylmethoxy)-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraene-4-carbonyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 135210655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).