(2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate

C48H69N9O10S4 — CID 158878939

IUPAC(2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate
SMILESC[C@@H](CCCCNC(=O)C(CSSC(C)(C)C)CC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)O.C[C@@H](CCCCNC(=O)[C@H](CSSC(C)(C)C)CC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)OCC#N
InChIInChI=1S/C25H35N5O5S2.C23H34N4O5S2/c1-18(24(33)34-14-12-26)7-5-6-13-28-23(32)20(17-36-37-25(2,3)4)15-22(31)35-16-19-8-10-21(11-9-19)29-30-27;1-16(22(30)31)7-5-6-12-25-21(29)18(15-33-34-23(2,3)4)13-20(28)32-14-17-8-10-19(11-9-17)26-27-24/h8-11,18,20H,5-7,13-17H2,1-4H3,(H,28,32);8-11,16,18H,5-7,12-15H2,1-4H3,(H,25,29)(H,30,31)/t18-,20-;16-,18?/m00/s1
InChIKeyJCUGQRYEKQYDQU-VALOJZHHSA-N
MW1060.40 g/mol
LogP11.71
Rot. Bonds31

About (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate

(2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate (PubChem CID 158878939) has the molecular formula C48H69N9O10S4 and a molecular weight of 1060.40 g/mol. Its IUPAC name is (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate.

Molecular Properties

Compound Name(2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate
PubChem CID158878939
Molecular FormulaC48H69N9O10S4
Molecular Weight1060.40 g/mol
Exact Mass1059.41
IUPAC Name(2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate
SMILESC[C@@H](CCCCNC(=O)C(CSSC(C)(C)C)CC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)O.C[C@@H](CCCCNC(=O)[C@H](CSSC(C)(C)C)CC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)OCC#N
InChIInChI=1S/C25H35N5O5S2.C23H34N4O5S2/c1-18(24(33)34-14-12-26)7-5-6-13-28-23(32)20(17-36-37-25(2,3)4)15-22(31)35-16-19-8-10-21(11-9-19)29-30-27;1-16(22(30)31)7-5-6-12-25-21(29)18(15-33-34-23(2,3)4)13-20(28)32-14-17-8-10-19(11-9-17)26-27-24/h8-11,18,20H,5-7,13-17H2,1-4H3,(H,28,32);8-11,16,18H,5-7,12-15H2,1-4H3,(H,25,29)(H,30,31)/t18-,20-;16-,18?/m00/s1
InChIKeyJCUGQRYEKQYDQU-VALOJZHHSA-N
XLogP11.71
TPSA295.71 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds31
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.40
LogP ≤ 511.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate?
The IUPAC name of (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate (CID 158878939) is (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate.
What is the SMILES notation for (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate?
The canonical SMILES for (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate is C[C@@H](CCCCNC(=O)C(CSSC(C)(C)C)CC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)O.C[C@@H](CCCCNC(=O)[C@H](CSSC(C)(C)C)CC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)OCC#N.
What is the InChIKey of (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate?
The InChIKey is JCUGQRYEKQYDQU-VALOJZHHSA-N. The full InChI is InChI=1S/C25H35N5O5S2.C23H34N4O5S2/c1-18(24(33)34-14-12-26)7-5-6-13-28-23(32)20(17-36-37-25(2,3)4)15-22(31)35-16-19-8-10-21(11-9-19)29-30-27;1-16(22(30)31)7-5-6-12-25-21(29)18(15-33-34-23(2,3)4)13-20(28)32-14-17-8-10-19(11-9-17)26-27-24/h8-11,18,20H,5-7,13-17H2,1-4H3,(H,28,32);8-11,16,18H,5-7,12-15H2,1-4H3,(H,25,29)(H,30,31)/t18-,20-;16-,18?/m00/s1.
What are the key properties of (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate?
(2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate has a molecular weight of 1060.40 g/mol, XLogP of 11.71, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoic acid;cyanomethyl (2S)-6-[[(2R)-4-[(4-azidophenyl)methoxy]-2-[(tert-butyldisulfanyl)methyl]-4-oxobutanoyl]amino]-2-methylhexanoate is sourced from PubChem (CID 158878939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).