tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate

C48H70N8O12S — CID 159172128

IUPACtert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)NC(=O)[C@@H](Cc3ccc(C)cc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)CNC2=O)c(C)c1C
InChIInChI=1S/C48H70N8O12S/c1-28-14-16-32(17-15-28)24-36-42(61)54-48(18-21-56(22-19-48)45(63)68-47(8,9)10)43(62)53-35(41(60)51-27-34(57)25-33(40(59)52-36)26-38(58)67-46(5,6)7)13-12-20-50-44(49)55-69(64,65)39-29(2)23-37(66-11)30(3)31(39)4/h14-17,23,33,35-36H,12-13,18-22,24-27H2,1-11H3,(H,51,60)(H,52,59)(H,53,62)(H,54,61)(H3,49,50,55)/t33-,35-,36+/m0/s1
InChIKeyURBVVBIMLJQFMP-REAFWAPUSA-N
MW983.20 g/mol
LogP2.84
Rot. Bonds11

About tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate

tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate (PubChem CID 159172128) has the molecular formula C48H70N8O12S and a molecular weight of 983.20 g/mol. Its IUPAC name is tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate
PubChem CID159172128
Molecular FormulaC48H70N8O12S
Molecular Weight983.20 g/mol
Exact Mass982.48
IUPAC Nametert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)NC(=O)[C@@H](Cc3ccc(C)cc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)CNC2=O)c(C)c1C
InChIInChI=1S/C48H70N8O12S/c1-28-14-16-32(17-15-28)24-36-42(61)54-48(18-21-56(22-19-48)45(63)68-47(8,9)10)43(62)53-35(41(60)51-27-34(57)25-33(40(59)52-36)26-38(58)67-46(5,6)7)13-12-20-50-44(49)55-69(64,65)39-29(2)23-37(66-11)30(3)31(39)4/h14-17,23,33,35-36H,12-13,18-22,24-27H2,1-11H3,(H,51,60)(H,52,59)(H,53,62)(H,54,61)(H3,49,50,55)/t33-,35-,36+/m0/s1
InChIKeyURBVVBIMLJQFMP-REAFWAPUSA-N
XLogP2.84
TPSA283.09 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500983.20
LogP ≤ 52.84
H-Bond Donors ≤ 56
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 (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-benzyl-3,3-dimethyl-8,11,14,17,20-pentaoxo-2,4-dioxa-7,10,16,19-tetrazaspiro[5.14]icosan-12-yl]acetate
CID 158833926
tert-butyl 2-[(1S,4S,10S,13S)-10-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-14-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,6,9,12-tetraoxo-2,5,8,11,14-pentazabicyclo[11.2.1]hexadecan-4-yl]acetate
CID 44552343
tert-butyl 2-[(2S,5R,8S,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-5-benzyl-3,6,9,12,15-pentaoxo-8-[4-(phenylmethoxycarbonylamino)butyl]-1,4,7,10,13-pentazacyclopentadec-2-yl]acetate
CID 131866623
tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
CID 90847586
tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate
CID 10985774
benzyl 2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2R,5S)-5-(aminomethyl)-4-[[4-[[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methyl]phenyl]methyl]-3,6-dioxopiperazin-2-yl]acetyl]amino]pentanoyl]amino]acetate;2,2,2-trifluoroacetic acid
CID 71534388
cyclohexyl 2-[(6S,16E)-12-[3-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]propyl]-3-benzyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-16-en-6-yl]acetate
CID 177437880
2-[3-[(3S,9S,15S,18S,22E,29S)-18-amino-15-[[3-(2-methylpropyl)phenyl]methyl]-2,5,8,14,17,28-hexaoxospiro[1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacont-22-ene-6,1'-cyclobutane]-3-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 71561584
tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11767901
(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 154944786
tert-butyl 2-[(18S)-18-[3-(methylamino)propyl]-8,11,14,17,20-pentaoxo-7,10,13,16,19-pentazaspiro[5.14]icosan-12-yl]acetate
CID 166838439
9H-fluoren-9-ylmethyl N-[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxopentan-2-yl]carbamate
CID 172641436

Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate?
The IUPAC name of tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate (CID 159172128) is tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate.
What is the SMILES notation for tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate?
The canonical SMILES for tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)C3(CCN(C(=O)OC(C)(C)C)CC3)NC(=O)[C@@H](Cc3ccc(C)cc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)CNC2=O)c(C)c1C.
What is the InChIKey of tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate?
The InChIKey is URBVVBIMLJQFMP-REAFWAPUSA-N. The full InChI is InChI=1S/C48H70N8O12S/c1-28-14-16-32(17-15-28)24-36-42(61)54-48(18-21-56(22-19-48)45(63)68-47(8,9)10)43(62)53-35(41(60)51-27-34(57)25-33(40(59)52-36)26-38(58)67-46(5,6)7)13-12-20-50-44(49)55-69(64,65)39-29(2)23-37(66-11)30(3)31(39)4/h14-17,23,33,35-36H,12-13,18-22,24-27H2,1-11H3,(H,51,60)(H,52,59)(H,53,62)(H,54,61)(H3,49,50,55)/t33-,35-,36+/m0/s1.
What are the key properties of tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate?
tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate has a molecular weight of 983.20 g/mol, XLogP of 2.84, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R,12S,18S)-18-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-9-[(4-methylphenyl)methyl]-12-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-8,11,14,17,20-pentaoxo-3,7,10,16,19-pentazaspiro[5.14]icosane-3-carboxylate is sourced from PubChem (CID 159172128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).