tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

C34H52N8O8 — CID 58895137

About tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate

tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (PubChem CID 58895137) has the molecular formula C34H52N8O8 and a molecular weight of 700.84 g/mol. Its IUPAC name is tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
• PubChem CID: 58895137
• Molecular Formula: C34H52N8O8
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.39
• IUPAC Name: tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate
• SMILES: CC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC/N=C(\C)N)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C34H52N8O8/c1-21(43)18-26-31(47)42-27(19-23-12-7-6-8-13-23)32(48)41-25(14-9-10-16-37-33(49)50-34(3,4)5)30(46)40-24(15-11-17-36-22(2)35)29(45)38-20-28(44)39-26/h6-8,12-13,24-27H,9-11,14-20H2,1-5H3,(H2,35,36)(H,37,49)(H,38,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t24-,25-,26-,27+/m0/s1
• InChIKey: YBFFDUWVDRARPT-YIPNQBBMSA-N
• XLogP: 0.13
• TPSA: 239.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate (CID 58895137) is tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is CC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC/N=C(\C)N)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

The InChIKey is YBFFDUWVDRARPT-YIPNQBBMSA-N. The full InChI is InChI=1S/C34H52N8O8/c1-21(43)18-26-31(47)42-27(19-23-12-7-6-8-13-23)32(48)41-25(14-9-10-16-37-33(49)50-34(3,4)5)30(46)40-24(15-11-17-36-22(2)35)29(45)38-20-28(44)39-26/h6-8,12-13,24-27H,9-11,14-20H2,1-5H3,(H2,35,36)(H,37,49)(H,38,45)(H,39,44)(H,40,46)(H,41,48)(H,42,47)/t24-,25-,26-,27+/m0/s1.

What are the key properties of tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate?

tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate has a molecular weight of 700.84 g/mol, XLogP of 0.13, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[(2S,5S,11S,14R)-5-[3-(1-aminoethylideneamino)propyl]-14-benzyl-3,6,9,12,15-pentaoxo-11-(2-oxopropyl)-1,4,7,10,13-pentazacyclopentadec-2-yl]butyl]carbamate is sourced from PubChem (CID 58895137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).