methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate

C42H62N8O7S — CID 25215756

IUPACmethyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N/C1=N/CC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1
InChIInChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1
InChIKeyKSIZLOPUXFSFNR-XZNJZDOZSA-N
MW823.07 g/mol
LogP3.48
Rot. Bonds11

About methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate

methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate (PubChem CID 25215756) has the molecular formula C42H62N8O7S and a molecular weight of 823.07 g/mol. Its IUPAC name is methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
PubChem CID25215756
Molecular FormulaC42H62N8O7S
Molecular Weight823.07 g/mol
Exact Mass822.45
IUPAC Namemethyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N/C1=N/CC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1
InChIInChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1
InChIKeyKSIZLOPUXFSFNR-XZNJZDOZSA-N
XLogP3.48
TPSA200.29 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.07
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate (CID 25215756) is methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate is COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N/C1=N/CC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c1ccccc1)c1nccs1.
What is the InChIKey of methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate?
The InChIKey is KSIZLOPUXFSFNR-XZNJZDOZSA-N. The full InChI is InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1.
What are the key properties of methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate?
methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate has a molecular weight of 823.07 g/mol, XLogP of 3.48, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(2S,3S)-2-[[(2S)-2-[[(6S,9S,12S,13R)-6-tert-butyl-13-methyl-2,8,11-trioxo-9-propan-2-yl-1,4,7,10-tetrazabicyclo[10.3.0]pentadec-4-en-5-yl]amino]-3,3-dimethylbutanoyl]amino]-3-phenylbutanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 25215756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).