tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate

C45H69N9O11S — CID 134826910

IUPACtert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3ccc(OC(C)(C)C)cc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c1C
InChIInChI=1S/C45H69N9O11S/c1-26-22-35(63-10)27(2)28(3)38(26)66(61,62)54-43(47)48-21-13-15-31-39(57)49-25-36(55)50-34(24-37(56)65-45(7,8)9)42(60)53-33(23-29-16-18-30(19-17-29)64-44(4,5)6)41(59)52-32(40(58)51-31)14-11-12-20-46/h16-19,22,31-34H,11-15,20-21,23-25,46H2,1-10H3,(H,49,57)(H,50,55)(H,51,58)(H,52,59)(H,53,60)(H3,47,48,54)/t31-,32-,33+,34-/m0/s1
InChIKeyPLINDYJYHCDOJA-HVRNLMOBSA-N
MW944.17 g/mol
LogP1.34
Rot. Bonds16

About tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate

tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate (PubChem CID 134826910) has the molecular formula C45H69N9O11S and a molecular weight of 944.17 g/mol. Its IUPAC name is tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
PubChem CID134826910
Molecular FormulaC45H69N9O11S
Molecular Weight944.17 g/mol
Exact Mass943.48
IUPAC Nametert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3ccc(OC(C)(C)C)cc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c1C
InChIInChI=1S/C45H69N9O11S/c1-26-22-35(63-10)27(2)28(3)38(26)66(61,62)54-43(47)48-21-13-15-31-39(57)49-25-36(55)50-34(24-37(56)65-45(7,8)9)42(60)53-33(23-29-16-18-30(19-17-29)64-44(4,5)6)41(59)52-32(40(58)51-31)14-11-12-20-46/h16-19,22,31-34H,11-15,20-21,23-25,46H2,1-10H3,(H,49,57)(H,50,55)(H,51,58)(H,52,59)(H,53,60)(H3,47,48,54)/t31-,32-,33+,34-/m0/s1
InChIKeyPLINDYJYHCDOJA-HVRNLMOBSA-N
XLogP1.34
TPSA300.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.17
LogP ≤ 51.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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'}

Analyze tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate (CID 134826910) is tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-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-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc3ccc(OC(C)(C)C)cc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC2=O)c(C)c1C.
What is the InChIKey of tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?
The InChIKey is PLINDYJYHCDOJA-HVRNLMOBSA-N. The full InChI is InChI=1S/C45H69N9O11S/c1-26-22-35(63-10)27(2)28(3)38(26)66(61,62)54-43(47)48-21-13-15-31-39(57)49-25-36(55)50-34(24-37(56)65-45(7,8)9)42(60)53-33(23-29-16-18-30(19-17-29)64-44(4,5)6)41(59)52-32(40(58)51-31)14-11-12-20-46/h16-19,22,31-34H,11-15,20-21,23-25,46H2,1-10H3,(H,49,57)(H,50,55)(H,51,58)(H,52,59)(H,53,60)(H3,47,48,54)/t31-,32-,33+,34-/m0/s1.
What are the key properties of tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate?
tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate has a molecular weight of 944.17 g/mol, XLogP of 1.34, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,5R,8S,11S)-8-(4-aminobutyl)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate is sourced from PubChem (CID 134826910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).