(4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C42H63N5O7Si — CID 67960517

IUPAC(4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC=CCC[C@@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)C(=O)N1CCC[C@@H](C(=O)OCc2cc(C=C)ccn2)N1)C(C)C
InChIInChI=1S/C42H63N5O7Si/c1-12-14-20-36(52-9)29(5)38(48)45-37(28(3)4)39(49)44-35(26-31-17-15-18-33(25-31)54-55(10,11)42(6,7)8)40(50)47-23-16-19-34(46-47)41(51)53-27-32-24-30(13-2)21-22-43-32/h12-13,15,17-18,21-22,24-25,28-29,34-37,46H,1-2,14,16,19-20,23,26-27H2,3-11H3,(H,44,49)(H,45,48)/t29-,34+,35+,36-,37+/m1/s1
InChIKeyVDVPWLDMQJFQQT-ARVWSKGKSA-N
MW778.08 g/mol
LogP6.13
Rot. Bonds19

About (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

(4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 67960517) has the molecular formula C42H63N5O7Si and a molecular weight of 778.08 g/mol. Its IUPAC name is (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name(4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID67960517
Molecular FormulaC42H63N5O7Si
Molecular Weight778.08 g/mol
Exact Mass777.45
IUPAC Name(4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC=CCC[C@@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)C(=O)N1CCC[C@@H](C(=O)OCc2cc(C=C)ccn2)N1)C(C)C
InChIInChI=1S/C42H63N5O7Si/c1-12-14-20-36(52-9)29(5)38(48)45-37(28(3)4)39(49)44-35(26-31-17-15-18-33(25-31)54-55(10,11)42(6,7)8)40(50)47-23-16-19-34(46-47)41(51)53-27-32-24-30(13-2)21-22-43-32/h12-13,15,17-18,21-22,24-25,28-29,34-37,46H,1-2,14,16,19-20,23,26-27H2,3-11H3,(H,44,49)(H,45,48)/t29-,34+,35+,36-,37+/m1/s1
InChIKeyVDVPWLDMQJFQQT-ARVWSKGKSA-N
XLogP6.13
TPSA148.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.08
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 67960517) is (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is C=CCC[C@@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1cccc(O[Si](C)(C)C(C)(C)C)c1)C(=O)N1CCC[C@@H](C(=O)OCc2cc(C=C)ccn2)N1)C(C)C.
What is the InChIKey of (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is VDVPWLDMQJFQQT-ARVWSKGKSA-N. The full InChI is InChI=1S/C42H63N5O7Si/c1-12-14-20-36(52-9)29(5)38(48)45-37(28(3)4)39(49)44-35(26-31-17-15-18-33(25-31)54-55(10,11)42(6,7)8)40(50)47-23-16-19-34(46-47)41(51)53-27-32-24-30(13-2)21-22-43-32/h12-13,15,17-18,21-22,24-25,28-29,34-37,46H,1-2,14,16,19-20,23,26-27H2,3-11H3,(H,44,49)(H,45,48)/t29-,34+,35+,36-,37+/m1/s1.
What are the key properties of (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
(4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 778.08 g/mol, XLogP of 6.13, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-2-pyridinyl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 67960517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).