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

C43H61N7O12S — CID 158833926

IUPACtert-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
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)C3(COC(C)(C)OC3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)CNC2=O)c(C)c1C
InChIInChI=1S/C43H61N7O12S/c1-25-18-33(59-9)26(2)27(3)35(25)63(57,58)50-40(44)45-17-13-16-31-37(54)46-22-30(51)20-29(21-34(52)62-41(4,5)6)36(53)47-32(19-28-14-11-10-12-15-28)38(55)49-43(39(56)48-31)23-60-42(7,8)61-24-43/h10-12,14-15,18,29,31-32H,13,16-17,19-24H2,1-9H3,(H,46,54)(H,47,53)(H,48,56)(H,49,55)(H3,44,45,50)/t29-,31-,32+/m0/s1
InChIKeyIXJVRBUEJNPVRP-RUHGTMQNSA-N
MW900.06 g/mol
LogP1.28
Rot. Bonds11

About 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

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 (PubChem CID 158833926) has the molecular formula C43H61N7O12S and a molecular weight of 900.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158833926
Molecular FormulaC43H61N7O12S
Molecular Weight900.06 g/mol
Exact Mass899.41
IUPAC Nametert-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
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)C3(COC(C)(C)OC3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)CNC2=O)c(C)c1C
InChIInChI=1S/C43H61N7O12S/c1-25-18-33(59-9)26(2)27(3)35(25)63(57,58)50-40(44)45-17-13-16-31-37(54)46-22-30(51)20-29(21-34(52)62-41(4,5)6)36(53)47-32(19-28-14-11-10-12-15-28)38(55)49-43(39(56)48-31)23-60-42(7,8)61-24-43/h10-12,14-15,18,29,31-32H,13,16-17,19-24H2,1-9H3,(H,46,54)(H,47,53)(H,48,56)(H,49,55)(H3,44,45,50)/t29-,31-,32+/m0/s1
InChIKeyIXJVRBUEJNPVRP-RUHGTMQNSA-N
XLogP1.28
TPSA272.01 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.06
LogP ≤ 51.28
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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid
CID 102016029
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 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
2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
CID 24854527
tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate
CID 24854452
tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
CID 90847586
tert-butyl N-[1-[(2S)-2-[(4S)-4-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-5-oxo-4H-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 10440286
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
(2R)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]pentanoic acid
CID 56845473

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)C3(COC(C)(C)OC3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)OC(C)(C)C)CC(=O)CNC2=O)c(C)c1C.
What is the InChIKey of 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?
The InChIKey is IXJVRBUEJNPVRP-RUHGTMQNSA-N. The full InChI is InChI=1S/C43H61N7O12S/c1-25-18-33(59-9)26(2)27(3)35(25)63(57,58)50-40(44)45-17-13-16-31-37(54)46-22-30(51)20-29(21-34(52)62-41(4,5)6)36(53)47-32(19-28-14-11-10-12-15-28)38(55)49-43(39(56)48-31)23-60-42(7,8)61-24-43/h10-12,14-15,18,29,31-32H,13,16-17,19-24H2,1-9H3,(H,46,54)(H,47,53)(H,48,56)(H,49,55)(H3,44,45,50)/t29-,31-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 900.06 g/mol, XLogP of 1.28, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158833926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).