methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate

C38H35N5O8S — CID 170112977

IUPACmethyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](COC(C)=O)NC(=O)c1csc(-c2ccc(NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)n1
InChIInChI=1S/C38H35N5O8S/c1-23(38(49)50-3)39-35(47)30(21-51-24(2)44)41-36(48)31-22-52-37(42-31)27-14-16-29(17-15-27)40-33(45)18-19-34(46)43-20-28-10-5-4-8-25(28)12-13-26-9-6-7-11-32(26)43/h4-11,14-17,22-23,30H,18-21H2,1-3H3,(H,39,47)(H,40,45)(H,41,48)/t23-,30-/m0/s1
InChIKeyJPTOOKAACHTXNU-JHOBJCJYSA-N
MW721.79 g/mol
LogP3.81
Rot. Bonds12

About methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate (PubChem CID 170112977) has the molecular formula C38H35N5O8S and a molecular weight of 721.79 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
PubChem CID170112977
Molecular FormulaC38H35N5O8S
Molecular Weight721.79 g/mol
Exact Mass721.22
IUPAC Namemethyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](COC(C)=O)NC(=O)c1csc(-c2ccc(NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)n1
InChIInChI=1S/C38H35N5O8S/c1-23(38(49)50-3)39-35(47)30(21-51-24(2)44)41-36(48)31-22-52-37(42-31)27-14-16-29(17-15-27)40-33(45)18-19-34(46)43-20-28-10-5-4-8-25(28)12-13-26-9-6-7-11-32(26)43/h4-11,14-17,22-23,30H,18-21H2,1-3H3,(H,39,47)(H,40,45)(H,41,48)/t23-,30-/m0/s1
InChIKeyJPTOOKAACHTXNU-JHOBJCJYSA-N
XLogP3.81
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.79
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate (CID 170112977) is methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](COC(C)=O)NC(=O)c1csc(-c2ccc(NC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc2)n1.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?
The InChIKey is JPTOOKAACHTXNU-JHOBJCJYSA-N. The full InChI is InChI=1S/C38H35N5O8S/c1-23(38(49)50-3)39-35(47)30(21-51-24(2)44)41-36(48)31-22-52-37(42-31)27-14-16-29(17-15-27)40-33(45)18-19-34(46)43-20-28-10-5-4-8-25(28)12-13-26-9-6-7-11-32(26)43/h4-11,14-17,22-23,30H,18-21H2,1-3H3,(H,39,47)(H,40,45)(H,41,48)/t23-,30-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate has a molecular weight of 721.79 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-acetyloxy-2-[[2-[4-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]phenyl]-1,3-thiazole-4-carbonyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 170112977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).