tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate

C41H60N8O12S — CID 139473340

About tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate

tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate (PubChem CID 139473340) has the molecular formula C41H60N8O12S and a molecular weight of 889.04 g/mol. Its IUPAC name is tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate
• PubChem CID: 139473340
• Molecular Formula: C41H60N8O12S
• Molecular Weight: 889.04 g/mol
• Exact Mass: 888.41
• IUPAC Name: tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)COC(C)(C)OCNC2=O)c(C)c1C
• InChI: InChI=1S/C41H60N8O12S/c1-24-18-31(58-9)25(2)26(3)35(24)62(56,57)49-39(42)43-17-13-16-28-36(53)45-23-60-41(7,8)59-22-33(51)47-29(19-27-14-11-10-12-15-27)38(55)48-30(20-34(52)61-40(4,5)6)37(54)44-21-32(50)46-28/h10-12,14-15,18,28-30H,13,16-17,19-23H2,1-9H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)(H,48,55)(H3,42,43,49)/t28-,29+,30-/m0/s1
• InChIKey: ZCVQUDVCJHZJCG-JBOQNHBVSA-N
• XLogP: 0.40
• TPSA: 284.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.04
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate?

The IUPAC name of tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate (CID 139473340) is tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate?

The canonical SMILES for tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](Cc3ccccc3)NC(=O)COC(C)(C)OCNC2=O)c(C)c1C.

What is the InChIKey of tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate?

The InChIKey is ZCVQUDVCJHZJCG-JBOQNHBVSA-N. The full InChI is InChI=1S/C41H60N8O12S/c1-24-18-31(58-9)25(2)26(3)35(24)62(56,57)49-39(42)43-17-13-16-28-36(53)45-23-60-41(7,8)59-22-33(51)47-29(19-27-14-11-10-12-15-27)38(55)48-30(20-34(52)61-40(4,5)6)37(54)44-21-32(50)46-28/h10-12,14-15,18,28-30H,13,16-17,19-23H2,1-9H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)(H,48,55)(H3,42,43,49)/t28-,29+,30-/m0/s1.

What are the key properties of tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate?

tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate has a molecular weight of 889.04 g/mol, XLogP of 0.40, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(7S,13S,16R)-7-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-16-benzyl-2,2-dimethyl-6,9,12,15,18-pentaoxo-1,3-dioxa-5,8,11,14,17-pentazacyclononadec-13-yl]acetate is sourced from PubChem (CID 139473340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).