tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate

C37H59N9O9 — CID 59248182

About tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate

tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate (PubChem CID 59248182) has the molecular formula C37H59N9O9 and a molecular weight of 773.93 g/mol. Its IUPAC name is tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
• PubChem CID: 59248182
• Molecular Formula: C37H59N9O9
• Molecular Weight: 773.93 g/mol
• Exact Mass: 773.44
• IUPAC Name: tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
• SMILES: C/C(N)=N\CCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC1=O
• InChI: InChI=1S/C37H59N9O9/c1-24(39)40-18-10-14-26-33(50)42-23-31(48)43-29(22-32(49)55-37(2,3)4)36(53)46-28(21-25-11-6-5-7-12-25)35(52)45-27(34(51)44-26)13-8-9-17-41-30(47)15-19-54-20-16-38/h5-7,11-12,26-29H,8-10,13-23,38H2,1-4H3,(H2,39,40)(H,41,47)(H,42,50)(H,43,48)(H,44,51)(H,45,52)(H,46,53)/t26-,27-,28+,29-/m0/s1
• InChIKey: GJTGIOBZLQUPGX-FKWFRFQNSA-N
• XLogP: -1.16
• TPSA: 274.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	773.93
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?

The IUPAC name of tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate (CID 59248182) is tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate is C/C(N)=N\CCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC1=O.

What is the InChIKey of tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?

The InChIKey is GJTGIOBZLQUPGX-FKWFRFQNSA-N. The full InChI is InChI=1S/C37H59N9O9/c1-24(39)40-18-10-14-26-33(50)42-23-31(48)43-29(22-32(49)55-37(2,3)4)36(53)46-28(21-25-11-6-5-7-12-25)35(52)45-27(34(51)44-26)13-8-9-17-41-30(47)15-19-54-20-16-38/h5-7,11-12,26-29H,8-10,13-23,38H2,1-4H3,(H2,39,40)(H,41,47)(H,42,50)(H,43,48)(H,44,51)(H,45,52)(H,46,53)/t26-,27-,28+,29-/m0/s1.

What are the key properties of tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?

tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate has a molecular weight of 773.93 g/mol, XLogP of -1.16, 18 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2S,5R,8S,11S)-8-[4-[3-(2-aminoethoxy)propanoylamino]butyl]-11-[3-(1-aminoethylideneamino)propyl]-5-benzyl-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate is sourced from PubChem (CID 59248182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).