(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate

C27H27F5N4O7 — CID 71480058

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate
SMILESCC1(C)O[C@H]([C@@H]2OC(C)(C)O[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@@H](CN=[N+]=[N-])O1
InChIInChI=1S/C27H27F5N4O7/c1-26(2)40-14(11-34-36-33)20(41-26)22-23(43-27(3,4)42-22)24(37)35-13(10-12-8-6-5-7-9-12)25(38)39-21-18(31)16(29)15(28)17(30)19(21)32/h5-9,13-14,20,22-23H,10-11H2,1-4H3,(H,35,37)/t13-,14+,20-,22-,23+/m0/s1
InChIKeyRQSPGMKUJALMPN-AMSKZOHWSA-N
MW614.52 g/mol
LogP4.37
Rot. Bonds9

About (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate

(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate (PubChem CID 71480058) has the molecular formula C27H27F5N4O7 and a molecular weight of 614.52 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate
PubChem CID71480058
Molecular FormulaC27H27F5N4O7
Molecular Weight614.52 g/mol
Exact Mass614.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate
SMILESCC1(C)O[C@H]([C@@H]2OC(C)(C)O[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@@H](CN=[N+]=[N-])O1
InChIInChI=1S/C27H27F5N4O7/c1-26(2)40-14(11-34-36-33)20(41-26)22-23(43-27(3,4)42-22)24(37)35-13(10-12-8-6-5-7-9-12)25(38)39-21-18(31)16(29)15(28)17(30)19(21)32/h5-9,13-14,20,22-23H,10-11H2,1-4H3,(H,35,37)/t13-,14+,20-,22-,23+/m0/s1
InChIKeyRQSPGMKUJALMPN-AMSKZOHWSA-N
XLogP4.37
TPSA141.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (3aR,4S,6R,6aR)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 15459904
propan-2-yl (4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-[[[(4R,5R)-5-[(4R,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102355211
propan-2-yl (4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-[[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 101340259
methyl 2-[[(3aR,5R,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylamino]-3-phenylpropanoate
CID 10571560
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CID 58996855
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benzyl N-[(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl)amino]carbamate
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2-[(3aR,4R,6R,6aS)-4-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate (CID 71480058) is (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate is CC1(C)O[C@H]([C@@H]2OC(C)(C)O[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)[C@@H](CN=[N+]=[N-])O1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is RQSPGMKUJALMPN-AMSKZOHWSA-N. The full InChI is InChI=1S/C27H27F5N4O7/c1-26(2)40-14(11-34-36-33)20(41-26)22-23(43-27(3,4)42-22)24(37)35-13(10-12-8-6-5-7-9-12)25(38)39-21-18(31)16(29)15(28)17(30)19(21)32/h5-9,13-14,20,22-23H,10-11H2,1-4H3,(H,35,37)/t13-,14+,20-,22-,23+/m0/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate?
(2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 614.52 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S)-2-[[(4R,5S)-5-[(4S,5R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71480058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).