(3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C29H31F4N3O8 — CID 138480160

IUPAC(3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)(C)c1ccccc1NC(=O)C(=O)N1CCCO[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C29H31F4N3O8/c1-29(2,3)15-7-4-5-8-18(15)34-27(41)28(42)36-9-6-10-43-21(13-36)26(40)35-19(12-22(38)39)20(37)14-44-25-23(32)16(30)11-17(31)24(25)33/h4-5,7-8,11,19,21H,6,9-10,12-14H2,1-3H3,(H,34,41)(H,35,40)(H,38,39)/t19-,21+/m0/s1
InChIKeySSKASUYUYLJNJY-PZJWPPBQSA-N
MW625.57 g/mol
LogP2.70
Rot. Bonds9

About (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480160) has the molecular formula C29H31F4N3O8 and a molecular weight of 625.57 g/mol. Its IUPAC name is (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID138480160
Molecular FormulaC29H31F4N3O8
Molecular Weight625.57 g/mol
Exact Mass625.20
IUPAC Name(3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)(C)c1ccccc1NC(=O)C(=O)N1CCCO[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIInChI=1S/C29H31F4N3O8/c1-29(2,3)15-7-4-5-8-18(15)34-27(41)28(42)36-9-6-10-43-21(13-36)26(40)35-19(12-22(38)39)20(37)14-44-25-23(32)16(30)11-17(31)24(25)33/h4-5,7-8,11,19,21H,6,9-10,12-14H2,1-3H3,(H,34,41)(H,35,40)(H,38,39)/t19-,21+/m0/s1
InChIKeySSKASUYUYLJNJY-PZJWPPBQSA-N
XLogP2.70
TPSA151.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.57
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480160) is (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCCO[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1.
What is the InChIKey of (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is SSKASUYUYLJNJY-PZJWPPBQSA-N. The full InChI is InChI=1S/C29H31F4N3O8/c1-29(2,3)15-7-4-5-8-18(15)34-27(41)28(42)36-9-6-10-43-21(13-36)26(40)35-19(12-22(38)39)20(37)14-44-25-23(32)16(30)11-17(31)24(25)33/h4-5,7-8,11,19,21H,6,9-10,12-14H2,1-3H3,(H,34,41)(H,35,40)(H,38,39)/t19-,21+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 625.57 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-4-[2-(2-tert-butylanilino)-2-oxoacetyl]-1,4-oxazepane-2-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).