methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

C29H42FN5O7Si — CID 23844630

IUPACmethyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
SMILESCOC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(NC(=O)[C@H](C)O)ccc21
InChIInChI=1S/C29H42FN5O7Si/c1-18-26(43(4,5)30)24(11-14-34-17-21(12-15-36)32-33-34)42-29(18)22-16-20(31-27(39)19(2)37)9-10-23(22)35(28(29)40)13-7-6-8-25(38)41-3/h9-10,16-19,24,26,36-37H,6-8,11-15H2,1-5H3,(H,31,39)/t18-,19+,24+,26-,29+/m1/s1
InChIKeyQJRJDKAHMXRGHV-FQEUFSNKSA-N
MW619.77 g/mol
LogP2.69
Rot. Bonds13

About methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23844630) has the molecular formula C29H42FN5O7Si and a molecular weight of 619.77 g/mol. Its IUPAC name is methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
PubChem CID23844630
Molecular FormulaC29H42FN5O7Si
Molecular Weight619.77 g/mol
Exact Mass619.28
IUPAC Namemethyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate
SMILESCOC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(NC(=O)[C@H](C)O)ccc21
InChIInChI=1S/C29H42FN5O7Si/c1-18-26(43(4,5)30)24(11-14-34-17-21(12-15-36)32-33-34)42-29(18)22-16-20(31-27(39)19(2)37)9-10-23(22)35(28(29)40)13-7-6-8-25(38)41-3/h9-10,16-19,24,26,36-37H,6-8,11-15H2,1-5H3,(H,31,39)/t18-,19+,24+,26-,29+/m1/s1
InChIKeyQJRJDKAHMXRGHV-FQEUFSNKSA-N
XLogP2.69
TPSA156.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?
The IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23844630) is methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?
The canonical SMILES for methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CCn3cc(CCO)nn3)[C@H]([Si](C)(C)F)[C@H]2C)c2cc(NC(=O)[C@H](C)O)ccc21.
What is the InChIKey of methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?
The InChIKey is QJRJDKAHMXRGHV-FQEUFSNKSA-N. The full InChI is InChI=1S/C29H42FN5O7Si/c1-18-26(43(4,5)30)24(11-14-34-17-21(12-15-36)32-33-34)42-29(18)22-16-20(31-27(39)19(2)37)9-10-23(22)35(28(29)40)13-7-6-8-25(38)41-3/h9-10,16-19,24,26,36-37H,6-8,11-15H2,1-5H3,(H,31,39)/t18-,19+,24+,26-,29+/m1/s1.
What are the key properties of methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate?
methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 619.77 g/mol, XLogP of 2.69, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23844630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).